N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide

C52H52Cl4N14O8 — CID 135180630

About N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180630) has the molecular formula C52H52Cl4N14O8 and a molecular weight of 1142.89 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180630
• Molecular Formula: C52H52Cl4N14O8
• Molecular Weight: 1142.89 g/mol
• Exact Mass: 1140.28
• IUPAC Name: N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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(NCc3cnn(CCOc4cc(OC)c(Cl)c(-c5nc(NC6CC6)c6cc(N[C@@H]7COC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C52H52Cl4N14O8/c1-6-41(71)64-33-23-76-21-31(33)62-39-12-27-29(18-57-39)66-51(43-45(53)35(73-3)14-36(74-4)46(43)54)68-49(27)59-16-25-17-60-70(20-25)10-11-78-38-15-37(75-5)47(55)44(48(38)56)52-67-30-19-58-40(13-28(30)50(69-52)61-26-8-9-26)63-32-22-77-24-34(32)65-42(72)7-2/h6-7,12-15,17-20,26,31-34H,1-2,8-11,16,21-24H2,3-5H3,(H,57,62)(H,58,63)(H,64,71)(H,65,72)(H,59,66,68)(H,61,67,69)/t31-,32-,33+,34+/m1/s1
• InChIKey: DNLDKNOGLIIVQG-WZJLIZBTSA-N
• XLogP: 7.76
• TPSA: 256.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1142.89
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180630) is N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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(NCc3cnn(CCOc4cc(OC)c(Cl)c(-c5nc(NC6CC6)c6cc(N[C@@H]7COC[C@@H]7NC(=O)C=C)ncc6n5)c4Cl)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

What is the InChIKey of N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is DNLDKNOGLIIVQG-WZJLIZBTSA-N. The full InChI is InChI=1S/C52H52Cl4N14O8/c1-6-41(71)64-33-23-76-21-31(33)62-39-12-27-29(18-57-39)66-51(43-45(53)35(73-3)14-36(74-4)46(43)54)68-49(27)59-16-25-17-60-70(20-25)10-11-78-38-15-37(75-5)47(55)44(48(38)56)52-67-30-19-58-40(13-28(30)50(69-52)61-26-8-9-26)63-32-22-77-24-34(32)65-42(72)7-2/h6-7,12-15,17-20,26,31-34H,1-2,8-11,16,21-24H2,3-5H3,(H,57,62)(H,58,63)(H,64,71)(H,65,72)(H,59,66,68)(H,61,67,69)/t31-,32-,33+,34+/m1/s1.

What are the key properties of N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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 1142.89 g/mol, XLogP of 7.76, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[4-[[1-[2-[2,4-dichloro-3-[4-(cyclopropylamino)-6-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-2-yl]-5-methoxyphenoxy]ethyl]pyrazol-4-yl]methylamino]-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 135180630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).