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

C26H26Cl2N8O4 — CID 90437228

IUPACN-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2ccn[nH]2)C[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C26H26Cl2N8O4/c1-5-20(37)31-15-11-36(19-6-7-30-34-19)12-16(15)32-26-29-10-13-8-14(25(38)35(2)24(13)33-26)21-22(27)17(39-3)9-18(40-4)23(21)28/h5-10,15-16H,1,11-12H2,2-4H3,(H,30,34)(H,31,37)(H,29,32,33)/t15-,16+/m1/s1
InChIKeyCWWQKBIYSCDYJC-CVEARBPZSA-N
MW585.45 g/mol
LogP3.01
Rot. Bonds8

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

N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 90437228) has the molecular formula C26H26Cl2N8O4 and a molecular weight of 585.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID90437228
Molecular FormulaC26H26Cl2N8O4
Molecular Weight585.45 g/mol
Exact Mass584.15
IUPAC NameN-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2ccn[nH]2)C[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C26H26Cl2N8O4/c1-5-20(37)31-15-11-36(19-6-7-30-34-19)12-16(15)32-26-29-10-13-8-14(25(38)35(2)24(13)33-26)21-22(27)17(39-3)9-18(40-4)23(21)28/h5-10,15-16H,1,11-12H2,2-4H3,(H,30,34)(H,31,37)(H,29,32,33)/t15-,16+/m1/s1
InChIKeyCWWQKBIYSCDYJC-CVEARBPZSA-N
XLogP3.01
TPSA139.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide (CID 90437228) is N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2ccn[nH]2)C[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.
What is the InChIKey of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is CWWQKBIYSCDYJC-CVEARBPZSA-N. The full InChI is InChI=1S/C26H26Cl2N8O4/c1-5-20(37)31-15-11-36(19-6-7-30-34-19)12-16(15)32-26-29-10-13-8-14(25(38)35(2)24(13)33-26)21-22(27)17(39-3)9-18(40-4)23(21)28/h5-10,15-16H,1,11-12H2,2-4H3,(H,30,34)(H,31,37)(H,29,32,33)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 585.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1H-pyrazol-5-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 90437228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).