N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

C29H32Cl2N6O4 — CID 135180688

About N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180688) has the molecular formula C29H32Cl2N6O4 and a molecular weight of 599.52 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180688
• Molecular Formula: C29H32Cl2N6O4
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC4(CCCC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C29H32Cl2N6O4/c1-4-23(38)34-19-13-41-12-18(19)33-22-9-16-17(11-32-22)35-27(24-25(30)20(39-2)10-21(40-3)26(24)31)36-28(16)37-14-29(15-37)7-5-6-8-29/h4,9-11,18-19H,1,5-8,12-15H2,2-3H3,(H,32,33)(H,34,38)/t18-,19+/m1/s1
• InChIKey: DYNKFAVXBADPAK-MOPGFXCFSA-N
• XLogP: 4.88
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180688) is N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(N3CC4(CCCC4)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

What is the InChIKey of N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is DYNKFAVXBADPAK-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H32Cl2N6O4/c1-4-23(38)34-19-13-41-12-18(19)33-22-9-16-17(11-32-22)35-27(24-25(30)20(39-2)10-21(40-3)26(24)31)36-28(16)37-14-29(15-37)7-5-6-8-29/h4,9-11,18-19H,1,5-8,12-15H2,2-3H3,(H,32,33)(H,34,38)/t18-,19+/m1/s1.

What are the key properties of N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 599.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[4-(2-azaspiro[3.4]octan-2-yl)-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).