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

C55H60Cl2F2N12O10 — CID 135181104

IUPACN-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(C)(OC)C6)n5)c4Cl)C3)c2n1
InChIInChI=1S/C55H60Cl2F2N12O10/c1-8-41(72)62-33-23-78-25-35(33)66-53-61-21-29-17-32(44-47(58)39(75-5)19-40(76-6)48(44)59)65-51(49(29)68-53)70-12-10-30(22-70)80-14-15-81-38-18-37(74-4)45(56)43(46(38)57)31-16-28-20-60-54(67-36-26-79-24-34(36)63-42(73)9-2)69-50(28)52(64-31)71-13-11-55(3,27-71)77-7/h8-9,16-21,30,33-36H,1-2,10-15,22-27H2,3-7H3,(H,62,72)(H,63,73)(H,60,67,69)(H,61,66,68)/t30?,33-,34-,35+,36+,55?/m0/s1
InChIKeySVPRYDTVQUYNMC-JMDVMGTLSA-N
MW1158.06 g/mol
LogP6.56
Rot. Bonds21

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

N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135181104) has the molecular formula C55H60Cl2F2N12O10 and a molecular weight of 1158.06 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID135181104
Molecular FormulaC55H60Cl2F2N12O10
Molecular Weight1158.06 g/mol
Exact Mass1156.39
IUPAC NameN-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(C)(OC)C6)n5)c4Cl)C3)c2n1
InChIInChI=1S/C55H60Cl2F2N12O10/c1-8-41(72)62-33-23-78-25-35(33)66-53-61-21-29-17-32(44-47(58)39(75-5)19-40(76-6)48(44)59)65-51(49(29)68-53)70-12-10-30(22-70)80-14-15-81-38-18-37(74-4)45(56)43(46(38)57)31-16-28-20-60-54(67-36-26-79-24-34(36)63-42(73)9-2)69-50(28)52(64-31)71-13-11-55(3,27-71)77-7/h8-9,16-21,30,33-36H,1-2,10-15,22-27H2,3-7H3,(H,62,72)(H,63,73)(H,60,67,69)(H,61,66,68)/t30?,33-,34-,35+,36+,55?/m0/s1
InChIKeySVPRYDTVQUYNMC-JMDVMGTLSA-N
XLogP6.56
TPSA239.92 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.06
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide with MolForge

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Related Compounds

US11267815, Example 7
CID 148634786
US11267815, Example 6
CID 155108505
US11267815, Example 11
CID 155259873
N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-fluoroquinazolin-2-yl]amino]oxan-4-yl]-4-[2,4-dichloro-3-[8-fluoro-2-[[4-(prop-2-enoylamino)oxan-3-yl]amino]quinazolin-6-yl]-5-methoxyphenoxy]but-2-enamide
CID 123792155
N-[(3R,4S)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135179748
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135179785
N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,2,2-trifluoroethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
CID 135179861
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 135179894
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
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(3,3-difluorocyclopentyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179954
N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[2-[2-[3-[1-(2,6-dimethylmorpholin-4-yl)-7-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]-2,6-naphthyridin-3-yl]-2,4-difluoro-5-methoxyphenoxy]ethyl]morpholin-4-yl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
CID 135180089
N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 135180221

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135181104) is N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)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(N3CCC(OCCOc4cc(OC)c(Cl)c(-c5cc6cnc(N[C@@H]7COC[C@@H]7NC(=O)C=C)nc6c(N6CCC(C)(OC)C6)n5)c4Cl)C3)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is SVPRYDTVQUYNMC-JMDVMGTLSA-N. The full InChI is InChI=1S/C55H60Cl2F2N12O10/c1-8-41(72)62-33-23-78-25-35(33)66-53-61-21-29-17-32(44-47(58)39(75-5)19-40(76-6)48(44)59)65-51(49(29)68-53)70-12-10-30(22-70)80-14-15-81-38-18-37(74-4)45(56)43(46(38)57)31-16-28-20-60-54(67-36-26-79-24-34(36)63-42(73)9-2)69-50(28)52(64-31)71-13-11-55(3,27-71)77-7/h8-9,16-21,30,33-36H,1-2,10-15,22-27H2,3-7H3,(H,62,72)(H,63,73)(H,60,67,69)(H,61,66,68)/t30?,33-,34-,35+,36+,55?/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 1158.06 g/mol, XLogP of 6.56, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-5-methoxy-3-[8-(3-methoxy-3-methylpyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).