N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C32H40F3N7O4S — CID 46204711

IUPACN-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H40F3N7O4S/c1-20-5-8-23(27(15-20)41(2)47(4,44)45)17-36-29-25(32(33,34)35)18-37-31(40-29)39-26-10-9-22(16-28(26)46-3)30(43)38-24-11-13-42(14-12-24)19-21-6-7-21/h5,8-10,15-16,18,21,24H,6-7,11-14,17,19H2,1-4H3,(H,38,43)(H2,36,37,39,40)
InChIKeyUQRNAWUAKIDBLC-UHFFFAOYSA-N
MW675.78 g/mol
LogP5.17
Rot. Bonds12

About N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46204711) has the molecular formula C32H40F3N7O4S and a molecular weight of 675.78 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46204711
Molecular FormulaC32H40F3N7O4S
Molecular Weight675.78 g/mol
Exact Mass675.28
IUPAC NameN-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H40F3N7O4S/c1-20-5-8-23(27(15-20)41(2)47(4,44)45)17-36-29-25(32(33,34)35)18-37-31(40-29)39-26-10-9-22(16-28(26)46-3)30(43)38-24-11-13-42(14-12-24)19-21-6-7-21/h5,8-10,15-16,18,21,24H,6-7,11-14,17,19H2,1-4H3,(H,38,43)(H2,36,37,39,40)
InChIKeyUQRNAWUAKIDBLC-UHFFFAOYSA-N
XLogP5.17
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46204711) is N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is UQRNAWUAKIDBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N7O4S/c1-20-5-8-23(27(15-20)41(2)47(4,44)45)17-36-29-25(32(33,34)35)18-37-31(40-29)39-26-10-9-22(16-28(26)46-3)30(43)38-24-11-13-42(14-12-24)19-21-6-7-21/h5,8-10,15-16,18,21,24H,6-7,11-14,17,19H2,1-4H3,(H,38,43)(H2,36,37,39,40).
What are the key properties of N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 675.78 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46204711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).