N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

C63H65Cl4N13O6 — CID 142381493

About N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 142381493) has the molecular formula C63H65Cl4N13O6 and a molecular weight of 1242.11 g/mol. Its IUPAC name is N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 142381493
• Molecular Formula: C63H65Cl4N13O6
• Molecular Weight: 1242.11 g/mol
• Exact Mass: 1239.39
• IUPAC Name: N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCN(CCOc4cc(OC)c(Cl)c(-c5cc6cnc(Nc7c(C)cccc7NC(=O)C=C)nc6c(NCC6CCCC6)n5)c4Cl)CC3)c2n1
• InChI: InChI=1S/C63H65Cl4N13O6/c1-8-48(81)72-40-18-12-14-34(3)56(40)76-62-71-33-39-27-43(75-60(58(39)78-62)68-30-36-16-10-11-17-36)51-54(66)46(85-7)29-47(55(51)67)86-25-24-80-22-20-37(21-23-80)31-69-61-59-38(26-42(74-61)50-52(64)44(83-5)28-45(84-6)53(50)65)32-70-63(79-59)77-57-35(4)15-13-19-41(57)73-49(82)9-2/h8-9,12-15,18-19,26-29,32-33,36-37H,1-2,10-11,16-17,20-25,30-31H2,3-7H3,(H,68,75)(H,69,74)(H,72,81)(H,73,82)(H,70,77,79)(H,71,76,78)
• InChIKey: TUAKVZRBDCKUFB-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 223.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1242.11
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (CID 142381493) is N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCN(CCOc4cc(OC)c(Cl)c(-c5cc6cnc(Nc7c(C)cccc7NC(=O)C=C)nc6c(NCC6CCCC6)n5)c4Cl)CC3)c2n1.

What is the InChIKey of N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

The InChIKey is TUAKVZRBDCKUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65Cl4N13O6/c1-8-48(81)72-40-18-12-14-34(3)56(40)76-62-71-33-39-27-43(75-60(58(39)78-62)68-30-36-16-10-11-17-36)51-54(66)46(85-7)29-47(55(51)67)86-25-24-80-22-20-37(21-23-80)31-69-61-59-38(26-42(74-61)50-52(64)44(83-5)28-45(84-6)53(50)65)32-70-63(79-59)77-57-35(4)15-13-19-41(57)73-49(82)9-2/h8-9,12-15,18-19,26-29,32-33,36-37H,1-2,10-11,16-17,20-25,30-31H2,3-7H3,(H,68,75)(H,69,74)(H,72,81)(H,73,82)(H,70,77,79)(H,71,76,78).

What are the key properties of N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 1242.11 g/mol, XLogP of 14.49, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 142381493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).