methyl 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]carbamate

C33H35ClFN7O4 — CID 153292579

IUPACmethyl 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]carbamate
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)OC)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H35ClFN7O4/c1-8-25(43)40-15-20(6)41(16-19(40)5)30-21-14-22(34)28(26-23(35)10-9-11-24(26)37-33(45)46-7)38-31(21)42(32(44)39-30)29-18(4)12-13-36-27(29)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3,(H,37,45)/t19-,20+/m1/s1
InChIKeyFDCYBRRFMGAHQX-UXHICEINSA-N
MW648.14 g/mol
LogP5.86
Rot. Bonds6

About methyl 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]carbamate

methyl 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]carbamate (PubChem CID 153292579) has the molecular formula C33H35ClFN7O4 and a molecular weight of 648.14 g/mol. Its IUPAC name is methyl 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]carbamate.

Molecular Properties

Compound Namemethyl 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]carbamate
PubChem CID153292579
Molecular FormulaC33H35ClFN7O4
Molecular Weight648.14 g/mol
Exact Mass647.24
IUPAC Namemethyl 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]carbamate
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)OC)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H35ClFN7O4/c1-8-25(43)40-15-20(6)41(16-19(40)5)30-21-14-22(34)28(26-23(35)10-9-11-24(26)37-33(45)46-7)38-31(21)42(32(44)39-30)29-18(4)12-13-36-27(29)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3,(H,37,45)/t19-,20+/m1/s1
InChIKeyFDCYBRRFMGAHQX-UXHICEINSA-N
XLogP5.86
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.14
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]carbamate?
The IUPAC name of methyl 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]carbamate (CID 153292579) is methyl 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]carbamate.
What is the SMILES notation for methyl 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]carbamate?
The canonical SMILES for methyl 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]carbamate is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)OC)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of methyl 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]carbamate?
The InChIKey is FDCYBRRFMGAHQX-UXHICEINSA-N. The full InChI is InChI=1S/C33H35ClFN7O4/c1-8-25(43)40-15-20(6)41(16-19(40)5)30-21-14-22(34)28(26-23(35)10-9-11-24(26)37-33(45)46-7)38-31(21)42(32(44)39-30)29-18(4)12-13-36-27(29)17(2)3/h8-14,17,19-20H,1,15-16H2,2-7H3,(H,37,45)/t19-,20+/m1/s1.
What are the key properties of methyl 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]carbamate?
methyl 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]carbamate has a molecular weight of 648.14 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]carbamate is sourced from PubChem (CID 153292579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).