1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one

C119H132Cl8N20O20 — CID 159906362

About 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one

1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one (PubChem CID 159906362) has the molecular formula C119H132Cl8N20O20 and a molecular weight of 2446.11 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one
• PubChem CID: 159906362
• Molecular Formula: C119H132Cl8N20O20
• Molecular Weight: 2446.11 g/mol
• Exact Mass: 2440.74
• IUPAC Name: 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CC4(CCOC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CC4(CCOCC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CC4(COC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C31H35Cl2N5O5.C30H33Cl2N5O5.C29H31Cl2N5O5.C29H33Cl2N5O5/c1-4-19(39)11-18-5-8-43-15-22(18)35-25-12-20-21(14-34-25)36-29(26-27(32)23(40-2)13-24(41-3)28(26)33)37-30(20)38-16-31(17-38)6-9-42-10-7-31;1-4-18(38)9-17-5-7-41-13-21(17)34-24-10-19-20(12-33-24)35-28(25-26(31)22(39-2)11-23(40-3)27(25)32)36-29(19)37-14-30(15-37)6-8-42-16-30;1-4-17(37)7-16-5-6-40-11-20(16)33-23-8-18-19(10-32-23)34-27(35-28(18)36-12-29(13-36)14-41-15-29)24-25(30)21(38-2)9-22(39-3)26(24)31;1-5-17(37)10-16-7-9-41-15-21(16)33-24-11-19-20(13-32-24)34-28(35-29(19)36-8-6-18(14-36)38-2)25-26(30)22(39-3)12-23(40-4)27(25)31/h4,12-14,18,22H,1,5-11,15-17H2,2-3H3,(H,34,35);4,10-12,17,21H,1,5-9,13-16H2,2-3H3,(H,33,34);4,8-10,16,20H,1,5-7,11-15H2,2-3H3,(H,32,33);5,11-13,16,18,21H,1,6-10,14-15H2,2-4H3,(H,32,33)/t18-,22-;17-,21-;16-,20-;16-,18?,21-/m1111/s1
• InChIKey: NWPWTFBBRLZBKX-TWYLJFHJSA-N
• XLogP: 20.82
• TPSA: 431.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 37
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2446.11
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one (CID 159906362) is 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one is C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CC4(CCOC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CC4(CCOCC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CC4(COC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

What is the InChIKey of 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one?

The InChIKey is NWPWTFBBRLZBKX-TWYLJFHJSA-N. The full InChI is InChI=1S/C31H35Cl2N5O5.C30H33Cl2N5O5.C29H31Cl2N5O5.C29H33Cl2N5O5/c1-4-19(39)11-18-5-8-43-15-22(18)35-25-12-20-21(14-34-25)36-29(26-27(32)23(40-2)13-24(41-3)28(26)33)37-30(20)38-16-31(17-38)6-9-42-10-7-31;1-4-18(38)9-17-5-7-41-13-21(17)34-24-10-19-20(12-33-24)35-28(25-26(31)22(39-2)11-23(40-3)27(25)32)36-29(19)37-14-30(15-37)6-8-42-16-30;1-4-17(37)7-16-5-6-40-11-20(16)33-23-8-18-19(10-32-23)34-27(35-28(18)36-12-29(13-36)14-41-15-29)24-25(30)21(38-2)9-22(39-3)26(24)31;1-5-17(37)10-16-7-9-41-15-21(16)33-24-11-19-20(13-32-24)34-28(35-29(19)36-8-6-18(14-36)38-2)25-26(30)22(39-3)12-23(40-4)27(25)31/h4,12-14,18,22H,1,5-11,15-17H2,2-3H3,(H,34,35);4,10-12,17,21H,1,5-9,13-16H2,2-3H3,(H,33,34);4,8-10,16,20H,1,5-7,11-15H2,2-3H3,(H,32,33);5,11-13,16,18,21H,1,6-10,14-15H2,2-4H3,(H,32,33)/t18-,22-;17-,21-;16-,20-;16-,18?,21-/m1111/s1.

What are the key properties of 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one?

1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one has a molecular weight of 2446.11 g/mol, XLogP of 20.82, 37 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]but-3-en-2-one is sourced from PubChem (CID 159906362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).