2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

C31H29ClF3N7O2 — CID 59381888

IUPAC2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2Cl)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIInChI=1S/C31H29ClF3N7O2/c1-19-6-7-21(38-28(43)24-4-3-5-26(27(24)32)31(33,34)35)16-25(19)29(44)39-22-17-36-30(37-18-22)40-20-8-10-23(11-9-20)42-14-12-41(2)13-15-42/h3-11,16-18H,12-15H2,1-2H3,(H,38,43)(H,39,44)(H,36,37,40)
InChIKeyHURQIVJQKIHFTQ-UHFFFAOYSA-N
MW624.07 g/mol
LogP6.46
Rot. Bonds7

About 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59381888) has the molecular formula C31H29ClF3N7O2 and a molecular weight of 624.07 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID59381888
Molecular FormulaC31H29ClF3N7O2
Molecular Weight624.07 g/mol
Exact Mass623.20
IUPAC Name2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2Cl)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIInChI=1S/C31H29ClF3N7O2/c1-19-6-7-21(38-28(43)24-4-3-5-26(27(24)32)31(33,34)35)16-25(19)29(44)39-22-17-36-30(37-18-22)40-20-8-10-23(11-9-20)42-14-12-41(2)13-15-42/h3-11,16-18H,12-15H2,1-2H3,(H,38,43)(H,39,44)(H,36,37,40)
InChIKeyHURQIVJQKIHFTQ-UHFFFAOYSA-N
XLogP6.46
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.07
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (CID 59381888) is 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2Cl)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.
What is the InChIKey of 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HURQIVJQKIHFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N7O2/c1-19-6-7-21(38-28(43)24-4-3-5-26(27(24)32)31(33,34)35)16-25(19)29(44)39-22-17-36-30(37-18-22)40-20-8-10-23(11-9-20)42-14-12-41(2)13-15-42/h3-11,16-18H,12-15H2,1-2H3,(H,38,43)(H,39,44)(H,36,37,40).
What are the key properties of 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 624.07 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59381888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).