6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C36H37ClN6O3 — CID 153292882

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C36H37ClN6O3/c1-8-30(44)41-18-23(6)42(19-22(41)5)34-28-17-29(37)32(27-16-25(46-7)15-24-11-9-10-12-26(24)27)39-35(28)43(36(45)40-34)33-21(4)13-14-38-31(33)20(2)3/h8-17,20,22-23H,1,18-19H2,2-7H3/t22-,23+/m1/s1
InChIKeyZCFLGVFAHHHEPL-PKTZIBPZSA-N
MW637.18 g/mol
LogP6.70
Rot. Bonds6

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292882) has the molecular formula C36H37ClN6O3 and a molecular weight of 637.18 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292882
Molecular FormulaC36H37ClN6O3
Molecular Weight637.18 g/mol
Exact Mass636.26
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C36H37ClN6O3/c1-8-30(44)41-18-23(6)42(19-22(41)5)34-28-17-29(37)32(27-16-25(46-7)15-24-11-9-10-12-26(24)27)39-35(28)43(36(45)40-34)33-21(4)13-14-38-31(33)20(2)3/h8-17,20,22-23H,1,18-19H2,2-7H3/t22-,23+/m1/s1
InChIKeyZCFLGVFAHHHEPL-PKTZIBPZSA-N
XLogP6.70
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292882) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is ZCFLGVFAHHHEPL-PKTZIBPZSA-N. The full InChI is InChI=1S/C36H37ClN6O3/c1-8-30(44)41-18-23(6)42(19-22(41)5)34-28-17-29(37)32(27-16-25(46-7)15-24-11-9-10-12-26(24)27)39-35(28)43(36(45)40-34)33-21(4)13-14-38-31(33)20(2)3/h8-17,20,22-23H,1,18-19H2,2-7H3/t22-,23+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 637.18 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(3-methoxynaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).