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

C37H49F3N8O4S — CID 46204410

IUPACN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C37H49F3N8O4S/c1-24-5-8-27(32(19-24)46(2)53(4,50)51)21-41-34-30(37(38,39)40)22-42-36(45-34)44-31-14-9-26(20-33(31)52-3)35(49)43-28-10-12-29(13-11-28)48-17-15-47(16-18-48)23-25-6-7-25/h5,8-9,14,19-20,22,25,28-29H,6-7,10-13,15-18,21,23H2,1-4H3,(H,43,49)(H2,41,42,44,45)
InChIKeyZUKLNCBNZCXQEN-UHFFFAOYSA-N
MW758.91 g/mol
LogP5.63
Rot. Bonds13

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

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46204410) has the molecular formula C37H49F3N8O4S and a molecular weight of 758.91 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46204410
Molecular FormulaC37H49F3N8O4S
Molecular Weight758.91 g/mol
Exact Mass758.35
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C37H49F3N8O4S/c1-24-5-8-27(32(19-24)46(2)53(4,50)51)21-41-34-30(37(38,39)40)22-42-36(45-34)44-31-14-9-26(20-33(31)52-3)35(49)43-28-10-12-29(13-11-28)48-17-15-47(16-18-48)23-25-6-7-25/h5,8-9,14,19-20,22,25,28-29H,6-7,10-13,15-18,21,23H2,1-4H3,(H,43,49)(H2,41,42,44,45)
InChIKeyZUKLNCBNZCXQEN-UHFFFAOYSA-N
XLogP5.63
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-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-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46204410) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-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-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZUKLNCBNZCXQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3N8O4S/c1-24-5-8-27(32(19-24)46(2)53(4,50)51)21-41-34-30(37(38,39)40)22-42-36(45-34)44-31-14-9-26(20-33(31)52-3)35(49)43-28-10-12-29(13-11-28)48-17-15-47(16-18-48)23-25-6-7-25/h5,8-9,14,19-20,22,25,28-29H,6-7,10-13,15-18,21,23H2,1-4H3,(H,43,49)(H2,41,42,44,45).
What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 758.91 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46204410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).