N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide

C32H36Cl2N8O4 — CID 129167627

IUPACN-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CN(c2ccn(C3CCCCC3)n2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C32H36Cl2N8O4/c1-5-26(43)36-21-16-41(25-11-12-42(39-25)19-9-7-6-8-10-19)17-22(21)37-32-35-15-18-13-20(31(44)40(2)30(18)38-32)27-28(33)23(45-3)14-24(46-4)29(27)34/h5,11-15,19,21-22H,1,6-10,16-17H2,2-4H3,(H,36,43)(H,35,37,38)/t21-,22+/m0/s1
InChIKeyWQAISFLKFDUEFT-FCHUYYIVSA-N
MW667.60 g/mol
LogP4.99
Rot. Bonds9

About N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide

N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 129167627) has the molecular formula C32H36Cl2N8O4 and a molecular weight of 667.60 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
PubChem CID129167627
Molecular FormulaC32H36Cl2N8O4
Molecular Weight667.60 g/mol
Exact Mass666.22
IUPAC NameN-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CN(c2ccn(C3CCCCC3)n2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C32H36Cl2N8O4/c1-5-26(43)36-21-16-41(25-11-12-42(39-25)19-9-7-6-8-10-19)17-22(21)37-32-35-15-18-13-20(31(44)40(2)30(18)38-32)27-28(33)23(45-3)14-24(46-4)29(27)34/h5,11-15,19,21-22H,1,6-10,16-17H2,2-4H3,(H,36,43)(H,35,37,38)/t21-,22+/m0/s1
InChIKeyWQAISFLKFDUEFT-FCHUYYIVSA-N
XLogP4.99
TPSA128.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (CID 129167627) is N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CN(c2ccn(C3CCCCC3)n2)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.
What is the InChIKey of N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is WQAISFLKFDUEFT-FCHUYYIVSA-N. The full InChI is InChI=1S/C32H36Cl2N8O4/c1-5-26(43)36-21-16-41(25-11-12-42(39-25)19-9-7-6-8-10-19)17-22(21)37-32-35-15-18-13-20(31(44)40(2)30(18)38-32)27-28(33)23(45-3)14-24(46-4)29(27)34/h5,11-15,19,21-22H,1,6-10,16-17H2,2-4H3,(H,36,43)(H,35,37,38)/t21-,22+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?
N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 667.60 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-cyclohexylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 129167627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).