N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C28H35F4N7O3S — CID 46202784

IUPACN-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(F)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H35F4N7O3S/c1-18(2)38-10-12-39(13-11-38)21-8-9-23(25(15-21)42-4)35-27-34-17-22(28(30,31)32)26(36-27)33-16-19-6-7-20(29)14-24(19)37(3)43(5,40)41/h6-9,14-15,17-18H,10-13,16H2,1-5H3,(H2,33,34,35,36)
InChIKeyPLQUSNHBKCPJFO-UHFFFAOYSA-N
MW625.69 g/mol
LogP4.93
Rot. Bonds10

About N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 46202784) has the molecular formula C28H35F4N7O3S and a molecular weight of 625.69 g/mol. Its IUPAC name is N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID46202784
Molecular FormulaC28H35F4N7O3S
Molecular Weight625.69 g/mol
Exact Mass625.25
IUPAC NameN-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(F)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H35F4N7O3S/c1-18(2)38-10-12-39(13-11-38)21-8-9-23(25(15-21)42-4)35-27-34-17-22(28(30,31)32)26(36-27)33-16-19-6-7-20(29)14-24(19)37(3)43(5,40)41/h6-9,14-15,17-18H,10-13,16H2,1-5H3,(H2,33,34,35,36)
InChIKeyPLQUSNHBKCPJFO-UHFFFAOYSA-N
XLogP4.93
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.69
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide with MolForge

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CID 127049464

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 46202784) is N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(F)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is PLQUSNHBKCPJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F4N7O3S/c1-18(2)38-10-12-39(13-11-38)21-8-9-23(25(15-21)42-4)35-27-34-17-22(28(30,31)32)26(36-27)33-16-19-6-7-20(29)14-24(19)37(3)43(5,40)41/h6-9,14-15,17-18H,10-13,16H2,1-5H3,(H2,33,34,35,36).
What are the key properties of N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 625.69 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46202784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).