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

C45H44Cl4N10O7 — CID 139456917

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

N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide (PubChem CID 139456917) has the molecular formula C45H44Cl4N10O7 and a molecular weight of 978.72 g/mol. Its IUPAC name is N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide
• PubChem CID: 139456917
• Molecular Formula: C45H44Cl4N10O7
• Molecular Weight: 978.72 g/mol
• Exact Mass: 976.21
• IUPAC Name: N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ncc2cc(-c3c(Cl)c(OC)cc(OCC(COC)Nc4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)cc5cnc(CNC(=O)C=C)nc45)c3Cl)nc(NCC3CC3)c2n1
• InChI: InChI=1S/C45H44Cl4N10O7/c1-7-34(60)52-18-32-50-16-23-11-26(56-44(42(23)58-32)54-15-22-9-10-22)37-40(48)30(65-6)14-31(41(37)49)66-21-25(20-62-3)55-45-43-24(17-51-33(59-43)19-53-35(61)8-2)12-27(57-45)36-38(46)28(63-4)13-29(64-5)39(36)47/h7-8,11-14,16-17,22,25H,1-2,9-10,15,18-21H2,3-6H3,(H,52,60)(H,53,61)(H,54,56)(H,55,57)
• InChIKey: BGCGJMDKDOAGFI-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 205.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.72
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide (CID 139456917) is N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1ncc2cc(-c3c(Cl)c(OC)cc(OCC(COC)Nc4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)cc5cnc(CNC(=O)C=C)nc45)c3Cl)nc(NCC3CC3)c2n1.

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

The InChIKey is BGCGJMDKDOAGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44Cl4N10O7/c1-7-34(60)52-18-32-50-16-23-11-26(56-44(42(23)58-32)54-15-22-9-10-22)37-40(48)30(65-6)14-31(41(37)49)66-21-25(20-62-3)55-45-43-24(17-51-33(59-43)19-53-35(61)8-2)12-27(57-45)36-38(46)28(63-4)13-29(64-5)39(36)47/h7-8,11-14,16-17,22,25H,1-2,9-10,15,18-21H2,3-6H3,(H,52,60)(H,53,61)(H,54,56)(H,55,57).

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

N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide has a molecular weight of 978.72 g/mol, XLogP of 8.27, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[8-(cyclopropylmethylamino)-6-[2,6-dichloro-3-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[(prop-2-enoylamino)methyl]pyrido[3,4-d]pyrimidin-8-yl]amino]-3-methoxypropoxy]-5-methoxyphenyl]pyrido[3,4-d]pyrimidin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 139456917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).