N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C54H58Cl2F2N12O10 — CID 135180889

About N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180889) has the molecular formula C54H58Cl2F2N12O10 and a molecular weight of 1144.03 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180889
• Molecular Formula: C54H58Cl2F2N12O10
• Molecular Weight: 1144.03 g/mol
• Exact Mass: 1142.37
• IUPAC Name: N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCOC(CCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(O)CC6)n5)c4Cl)C3)c2n1
• InChI: InChI=1S/C54H58Cl2F2N12O10/c1-6-41(72)61-33-23-77-25-35(33)65-53-59-20-27-16-31(63-51(49(27)67-53)69-11-8-29(71)9-12-69)43-45(55)37(74-3)18-38(46(43)56)80-14-10-30-22-70(13-15-79-30)52-50-28(17-32(64-52)44-47(57)39(75-4)19-40(76-5)48(44)58)21-60-54(68-50)66-36-26-78-24-34(36)62-42(73)7-2/h6-7,16-21,29-30,33-36,71H,1-2,8-15,22-26H2,3-5H3,(H,61,72)(H,62,73)(H,59,65,67)(H,60,66,68)/t30?,33-,34-,35+,36+/m0/s1
• InChIKey: XMRAROPOLLXMMB-PKYJSLRLSA-N
• XLogP: 5.91
• TPSA: 250.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.03
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
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-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180889) is N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCOC(CCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(O)CC6)n5)c4Cl)C3)c2n1.

What is the InChIKey of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is XMRAROPOLLXMMB-PKYJSLRLSA-N. The full InChI is InChI=1S/C54H58Cl2F2N12O10/c1-6-41(72)61-33-23-77-25-35(33)65-53-59-20-27-16-31(63-51(49(27)67-53)69-11-8-29(71)9-12-69)43-45(55)37(74-3)18-38(46(43)56)80-14-10-30-22-70(13-15-79-30)52-50-28(17-32(64-52)44-47(57)39(75-4)19-40(76-5)48(44)58)21-60-54(68-50)66-36-26-78-24-34(36)62-42(73)7-2/h6-7,16-21,29-30,33-36,71H,1-2,8-15,22-26H2,3-5H3,(H,61,72)(H,62,73)(H,59,65,67)(H,60,66,68)/t30?,33-,34-,35+,36+/m0/s1.

What are the key properties of N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1144.03 g/mol, XLogP of 5.91, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[6-[2,6-dichloro-3-[2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]morpholin-2-yl]ethoxy]-5-methoxyphenyl]-8-(4-hydroxypiperidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).