N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide

C33H35ClFN7O3 — CID 153292728

IUPACN-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(C)=O)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H35ClFN7O3/c1-8-26(44)40-15-20(6)41(16-19(40)5)31-22-14-23(34)29(27-24(35)10-9-11-25(27)37-21(7)43)38-32(22)42(33(45)39-31)30-18(4)12-13-36-28(30)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3,(H,37,43)/t19-,20+/m1/s1
InChIKeyBQLWIDKZVFJGKO-UXHICEINSA-N
MW632.14 g/mol
LogP5.64
Rot. Bonds6

About N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide

N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide (PubChem CID 153292728) has the molecular formula C33H35ClFN7O3 and a molecular weight of 632.14 g/mol. Its IUPAC name is N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide
PubChem CID153292728
Molecular FormulaC33H35ClFN7O3
Molecular Weight632.14 g/mol
Exact Mass631.25
IUPAC NameN-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(C)=O)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H35ClFN7O3/c1-8-26(44)40-15-20(6)41(16-19(40)5)31-22-14-23(34)29(27-24(35)10-9-11-25(27)37-21(7)43)38-32(22)42(33(45)39-31)30-18(4)12-13-36-28(30)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3,(H,37,43)/t19-,20+/m1/s1
InChIKeyBQLWIDKZVFJGKO-UXHICEINSA-N
XLogP5.64
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.14
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide?
The IUPAC name of N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide (CID 153292728) is N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide.
What is the SMILES notation for N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide?
The canonical SMILES for N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(C)=O)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide?
The InChIKey is BQLWIDKZVFJGKO-UXHICEINSA-N. The full InChI is InChI=1S/C33H35ClFN7O3/c1-8-26(44)40-15-20(6)41(16-19(40)5)31-22-14-23(34)29(27-24(35)10-9-11-25(27)37-21(7)43)38-32(22)42(33(45)39-31)30-18(4)12-13-36-28(30)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3,(H,37,43)/t19-,20+/m1/s1.
What are the key properties of N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide?
N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide has a molecular weight of 632.14 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]acetamide is sourced from PubChem (CID 153292728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).