N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide

C49H46Cl2FN11O7 — CID 135180230

IUPACN-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCC4C[C@H](NC(=O)C=C)[C@H](Nc5cc6cnc(-c7c(F)c(OC)cc(OC)c7C7CC7)cc6cn5)CO4)c3Cl)ncc2n1
InChIInChI=1S/C49H46Cl2FN11O7/c1-7-40(64)58-29-14-28(69-23-34(29)57-39-13-26-17-53-30(11-25(26)18-55-39)43-42(24-9-10-24)35(66-4)15-38(68-6)47(43)52)22-70-37-16-36(67-5)45(50)44(46(37)51)31-12-27-19-56-49(60-32(27)20-54-31)61-48-33(21-63(3)62-48)59-41(65)8-2/h7-8,11-13,15-21,24,28-29,34H,1-2,9-10,14,22-23H2,3-6H3,(H,55,57)(H,58,64)(H,59,65)(H,56,60,61,62)/t28?,29-,34+/m0/s1
InChIKeyAZUPLLIWAODEOC-DRTUJZOKSA-N
MW990.88 g/mol
LogP8.57
Rot. Bonds17

About N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide

N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide (PubChem CID 135180230) has the molecular formula C49H46Cl2FN11O7 and a molecular weight of 990.88 g/mol. Its IUPAC name is N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide
PubChem CID135180230
Molecular FormulaC49H46Cl2FN11O7
Molecular Weight990.88 g/mol
Exact Mass989.29
IUPAC NameN-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCC4C[C@H](NC(=O)C=C)[C@H](Nc5cc6cnc(-c7c(F)c(OC)cc(OC)c7C7CC7)cc6cn5)CO4)c3Cl)ncc2n1
InChIInChI=1S/C49H46Cl2FN11O7/c1-7-40(64)58-29-14-28(69-23-34(29)57-39-13-26-17-53-30(11-25(26)18-55-39)43-42(24-9-10-24)35(66-4)15-38(68-6)47(43)52)22-70-37-16-36(67-5)45(50)44(46(37)51)31-12-27-19-56-49(60-32(27)20-54-31)61-48-33(21-63(3)62-48)59-41(65)8-2/h7-8,11-13,15-21,24,28-29,34H,1-2,9-10,14,22-23H2,3-6H3,(H,55,57)(H,58,64)(H,59,65)(H,56,60,61,62)/t28?,29-,34+/m0/s1
InChIKeyAZUPLLIWAODEOC-DRTUJZOKSA-N
XLogP8.57
TPSA210.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.88
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide (CID 135180230) is N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCC4C[C@H](NC(=O)C=C)[C@H](Nc5cc6cnc(-c7c(F)c(OC)cc(OC)c7C7CC7)cc6cn5)CO4)c3Cl)ncc2n1.
What is the InChIKey of N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide?
The InChIKey is AZUPLLIWAODEOC-DRTUJZOKSA-N. The full InChI is InChI=1S/C49H46Cl2FN11O7/c1-7-40(64)58-29-14-28(69-23-34(29)57-39-13-26-17-53-30(11-25(26)18-55-39)43-42(24-9-10-24)35(66-4)15-38(68-6)47(43)52)22-70-37-16-36(67-5)45(50)44(46(37)51)31-12-27-19-56-49(60-32(27)20-54-31)61-48-33(21-63(3)62-48)59-41(65)8-2/h7-8,11-13,15-21,24,28-29,34H,1-2,9-10,14,22-23H2,3-6H3,(H,55,57)(H,58,64)(H,59,65)(H,56,60,61,62)/t28?,29-,34+/m0/s1.
What are the key properties of N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide?
N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide has a molecular weight of 990.88 g/mol, XLogP of 8.57, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-[[7-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-2-[[2,4-dichloro-5-methoxy-3-[2-[[1-methyl-4-(prop-2-enoylamino)pyrazol-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]phenoxy]methyl]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 135180230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).