N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide

C27H31Cl2N7O4 — CID 135180083

IUPACN-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CN(C)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCOC3)c2n1
InChIInChI=1S/C27H31Cl2N7O4/c1-5-21(37)32-17-11-36(2)12-18(17)34-27-30-10-14-8-16(22-23(28)19(38-3)9-20(39-4)24(22)29)33-26(25(14)35-27)31-15-6-7-40-13-15/h5,8-10,15,17-18H,1,6-7,11-13H2,2-4H3,(H,31,33)(H,32,37)(H,30,34,35)/t15?,17-,18+/m0/s1
InChIKeyGRRMJOAEHODDJC-XSRYCBBQSA-N
MW588.50 g/mol
LogP3.61
Rot. Bonds9

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

N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 135180083) has the molecular formula C27H31Cl2N7O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide
PubChem CID135180083
Molecular FormulaC27H31Cl2N7O4
Molecular Weight588.50 g/mol
Exact Mass587.18
IUPAC NameN-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CN(C)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCOC3)c2n1
InChIInChI=1S/C27H31Cl2N7O4/c1-5-21(37)32-17-11-36(2)12-18(17)34-27-30-10-14-8-16(22-23(28)19(38-3)9-20(39-4)24(22)29)33-26(25(14)35-27)31-15-6-7-40-13-15/h5,8-10,15,17-18H,1,6-7,11-13H2,2-4H3,(H,31,33)(H,32,37)(H,30,34,35)/t15?,17-,18+/m0/s1
InChIKeyGRRMJOAEHODDJC-XSRYCBBQSA-N
XLogP3.61
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide (CID 135180083) is N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CN(C)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCOC3)c2n1.
What is the InChIKey of N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide?
The InChIKey is GRRMJOAEHODDJC-XSRYCBBQSA-N. The full InChI is InChI=1S/C27H31Cl2N7O4/c1-5-21(37)32-17-11-36(2)12-18(17)34-27-30-10-14-8-16(22-23(28)19(38-3)9-20(39-4)24(22)29)33-26(25(14)35-27)31-15-6-7-40-13-15/h5,8-10,15,17-18H,1,6-7,11-13H2,2-4H3,(H,31,33)(H,32,37)(H,30,34,35)/t15?,17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide?
N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 588.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135180083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).