N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

C27H33F3N6O3S — CID 46206682

IUPACN-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H33F3N6O3S/c1-18-7-9-20(23(13-18)35(2)40(4,37)38)15-31-25-21(27(28,29)30)16-32-26(34-25)33-22-10-8-19(14-24(22)39-3)17-36-11-5-6-12-36/h7-10,13-14,16H,5-6,11-12,15,17H2,1-4H3,(H2,31,32,33,34)
InChIKeyOXDXQKQGTCERAN-UHFFFAOYSA-N
MW578.66 g/mol
LogP5.16
Rot. Bonds10

About N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 46206682) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID46206682
Molecular FormulaC27H33F3N6O3S
Molecular Weight578.66 g/mol
Exact Mass578.23
IUPAC NameN-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H33F3N6O3S/c1-18-7-9-20(23(13-18)35(2)40(4,37)38)15-31-25-21(27(28,29)30)16-32-26(34-25)33-22-10-8-19(14-24(22)39-3)17-36-11-5-6-12-36/h7-10,13-14,16H,5-6,11-12,15,17H2,1-4H3,(H2,31,32,33,34)
InChIKeyOXDXQKQGTCERAN-UHFFFAOYSA-N
XLogP5.16
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (CID 46206682) is N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is COc1cc(CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is OXDXQKQGTCERAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3S/c1-18-7-9-20(23(13-18)35(2)40(4,37)38)15-31-25-21(27(28,29)30)16-32-26(34-25)33-22-10-8-19(14-24(22)39-3)17-36-11-5-6-12-36/h7-10,13-14,16H,5-6,11-12,15,17H2,1-4H3,(H2,31,32,33,34).
What are the key properties of N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 578.66 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46206682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).