N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide

C30H32ClF3N7O- — CID 145120606

IUPACN-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILES[H]/N=C1\[N-]CN(C)C(=N\CC2CCN(C)CC2)/C1=C(\N)C#Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C30H33ClF3N7O/c1-18-4-7-22(39-29(42)21-5-8-24(31)23(15-21)30(32,33)34)14-20(18)6-9-25(35)26-27(36)38-17-41(3)28(26)37-16-19-10-12-40(2)13-11-19/h4-5,7-8,14-15,19H,10-13,16-17H2,1-3H3,(H5,35,36,37,38,39,42)/p-1
InChIKeyGWKOMAIDYZNXBV-UHFFFAOYSA-M
MW599.08 g/mol
LogP5.48
Rot. Bonds4

About N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 145120606) has the molecular formula C30H32ClF3N7O- and a molecular weight of 599.08 g/mol. Its IUPAC name is N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID145120606
Molecular FormulaC30H32ClF3N7O-
Molecular Weight599.08 g/mol
Exact Mass598.23
IUPAC NameN-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILES[H]/N=C1\[N-]CN(C)C(=N\CC2CCN(C)CC2)/C1=C(\N)C#Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C30H33ClF3N7O/c1-18-4-7-22(39-29(42)21-5-8-24(31)23(15-21)30(32,33)34)14-20(18)6-9-25(35)26-27(36)38-17-41(3)28(26)37-16-19-10-12-40(2)13-11-19/h4-5,7-8,14-15,19H,10-13,16-17H2,1-3H3,(H5,35,36,37,38,39,42)/p-1
InChIKeyGWKOMAIDYZNXBV-UHFFFAOYSA-M
XLogP5.48
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.08
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386843
3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 167166553
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802
[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium
CID 145120356
N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 145120433
N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 122419192
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 17168215
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168617
3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
CID 90222263
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253974

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 145120606) is N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is [H]/N=C1\[N-]CN(C)C(=N\CC2CCN(C)CC2)/C1=C(\N)C#Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1C.
What is the InChIKey of N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is GWKOMAIDYZNXBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33ClF3N7O/c1-18-4-7-22(39-29(42)21-5-8-24(31)23(15-21)30(32,33)34)14-20(18)6-9-25(35)26-27(36)38-17-41(3)28(26)37-16-19-10-12-40(2)13-11-19/h4-5,7-8,14-15,19H,10-13,16-17H2,1-3H3,(H5,35,36,37,38,39,42)/p-1.
What are the key properties of N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 599.08 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 145120606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).