N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide

C33H39ClFN7O2 — CID 170283399

IUPACN-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide
SMILESC=CC(=O)N1CC(C)N(/C(=N\C)c2cc(Cl)c(-c3ccccc3F)nc2N(C=O)c2c(C(C)C)ncnc2C(C)C)C(C)C1
InChIInChI=1S/C33H39ClFN7O2/c1-9-27(44)40-15-21(6)42(22(7)16-40)32(36-8)24-14-25(34)30(23-12-10-11-13-26(23)35)39-33(24)41(18-43)31-28(19(2)3)37-17-38-29(31)20(4)5/h9-14,17-22H,1,15-16H2,2-8H3/b36-32-
InChIKeyGRBNPPCXIPRFTQ-HIELXXDYSA-N
MW620.17 g/mol
LogP6.36
Rot. Bonds8

About N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide

N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide (PubChem CID 170283399) has the molecular formula C33H39ClFN7O2 and a molecular weight of 620.17 g/mol. Its IUPAC name is N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide
PubChem CID170283399
Molecular FormulaC33H39ClFN7O2
Molecular Weight620.17 g/mol
Exact Mass619.28
IUPAC NameN-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide
SMILESC=CC(=O)N1CC(C)N(/C(=N\C)c2cc(Cl)c(-c3ccccc3F)nc2N(C=O)c2c(C(C)C)ncnc2C(C)C)C(C)C1
InChIInChI=1S/C33H39ClFN7O2/c1-9-27(44)40-15-21(6)42(22(7)16-40)32(36-8)24-14-25(34)30(23-12-10-11-13-26(23)35)39-33(24)41(18-43)31-28(19(2)3)37-17-38-29(31)20(4)5/h9-14,17-22H,1,15-16H2,2-8H3/b36-32-
InChIKeyGRBNPPCXIPRFTQ-HIELXXDYSA-N
XLogP6.36
TPSA94.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.17
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170280490
N-[5-chloro-6-(2-fluorophenyl)-3-[N-methyl-C-(4-methylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170286957
N-[5-chloro-6-(3-fluoro-4-pyridinyl)-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)formamide
CID 170282104
N-[6-(2-chlorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylsulfanyl-4-propan-2-yl-3-pyridinyl)formamide
CID 166891426
N-[6-(2-amino-6-fluorophenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282455
N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282422
N-[6-(2,4-difluoro-5-methoxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
CID 170282409
N-[3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-5-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-N-[2-propan-2-yl-4-(trifluoromethyl)-3-pyridinyl]formamide
CID 170281406
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
CID 153292230
1-[(2R,5S)-4-[1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146236276
N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
CID 170281993
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292501

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide?
The IUPAC name of N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide (CID 170283399) is N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide.
What is the SMILES notation for N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide?
The canonical SMILES for N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide is C=CC(=O)N1CC(C)N(/C(=N\C)c2cc(Cl)c(-c3ccccc3F)nc2N(C=O)c2c(C(C)C)ncnc2C(C)C)C(C)C1.
What is the InChIKey of N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide?
The InChIKey is GRBNPPCXIPRFTQ-HIELXXDYSA-N. The full InChI is InChI=1S/C33H39ClFN7O2/c1-9-27(44)40-15-21(6)42(22(7)16-40)32(36-8)24-14-25(34)30(23-12-10-11-13-26(23)35)39-33(24)41(18-43)31-28(19(2)3)37-17-38-29(31)20(4)5/h9-14,17-22H,1,15-16H2,2-8H3/b36-32-.
What are the key properties of N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide?
N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide has a molecular weight of 620.17 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[C-(2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-methylcarbonimidoyl]-6-(2-fluorophenyl)-2-pyridinyl]-N-[4,6-di(propan-2-yl)pyrimidin-5-yl]formamide is sourced from PubChem (CID 170283399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).