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

C53H56Cl2F2N12O9 — CID 135179935

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

N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135179935) has the molecular formula C53H56Cl2F2N12O9 and a molecular weight of 1114.01 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135179935
• Molecular Formula: C53H56Cl2F2N12O9
• Molecular Weight: 1114.01 g/mol
• Exact Mass: 1112.36
• IUPAC Name: N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]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(NCC3CC3)nc(-c3c(F)c(OC)cc(OCC4CC[C@H](CNc5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc56)O4)c3F)nc2cn1
• InChI: InChI=1S/C53H56Cl2F2N12O9/c1-6-41(70)63-33-22-75-21-32(33)62-40-13-29-31(19-58-40)66-51(69-50(29)59-16-25-8-9-25)44-47(56)38(74-5)15-39(48(44)57)77-20-28-11-10-27(78-28)18-60-52-49-26(12-30(65-52)43-45(54)36(72-3)14-37(73-4)46(43)55)17-61-53(68-49)67-35-24-76-23-34(35)64-42(71)7-2/h6-7,12-15,17,19,25,27-28,32-35H,1-2,8-11,16,18,20-24H2,3-5H3,(H,58,62)(H,60,65)(H,63,70)(H,64,71)(H,59,66,69)(H,61,67,68)/t27-,28?,32-,33+,34+,35-/m1/s1
• InChIKey: HOOUKYFTZKMTPX-YFSUJBPBSA-N
• XLogP: 7.13
• TPSA: 248.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1114.01
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135179935) is N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]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-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]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(NCC3CC3)nc(-c3c(F)c(OC)cc(OCC4CC[C@H](CNc5nc(-c6c(Cl)c(OC)cc(OC)c6Cl)cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc56)O4)c3F)nc2cn1.

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

The InChIKey is HOOUKYFTZKMTPX-YFSUJBPBSA-N. The full InChI is InChI=1S/C53H56Cl2F2N12O9/c1-6-41(70)63-33-22-75-21-32(33)62-40-13-29-31(19-58-40)66-51(69-50(29)59-16-25-8-9-25)44-47(56)38(74-5)15-39(48(44)57)77-20-28-11-10-27(78-28)18-60-52-49-26(12-30(65-52)43-45(54)36(72-3)14-37(73-4)46(43)55)17-61-53(68-49)67-35-24-76-23-34(35)64-42(71)7-2/h6-7,12-15,17,19,25,27-28,32-35H,1-2,8-11,16,18,20-24H2,3-5H3,(H,58,62)(H,60,65)(H,63,70)(H,64,71)(H,59,66,69)(H,61,67,68)/t27-,28?,32-,33+,34+,35-/m1/s1.

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

N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1114.01 g/mol, XLogP of 7.13, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[4-(cyclopropylmethylamino)-2-[3-[[(5R)-5-[[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]methyl]oxolan-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135179935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).