N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C28H37F3N8O2S — CID 155688715

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(CN5CCN(C)CC5)cc4C)c3)n2)CC1
InChIInChI=1S/C28H37F3N8O2S/c1-4-42(40,41)38-9-7-23(8-10-38)34-27-32-17-24(28(29,30)31)26(35-27)22-16-33-39(19-22)25-6-5-21(15-20(25)2)18-37-13-11-36(3)12-14-37/h5-6,15-17,19,23H,4,7-14,18H2,1-3H3,(H,32,34,35)
InChIKeyQDAVLTSKXXBVFA-UHFFFAOYSA-N
MW606.72 g/mol
LogP3.63
Rot. Bonds8

About N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688715) has the molecular formula C28H37F3N8O2S and a molecular weight of 606.72 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688715
Molecular FormulaC28H37F3N8O2S
Molecular Weight606.72 g/mol
Exact Mass606.27
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(CN5CCN(C)CC5)cc4C)c3)n2)CC1
InChIInChI=1S/C28H37F3N8O2S/c1-4-42(40,41)38-9-7-23(8-10-38)34-27-32-17-24(28(29,30)31)26(35-27)22-16-33-39(19-22)25-6-5-21(15-20(25)2)18-37-13-11-36(3)12-14-37/h5-6,15-17,19,23H,4,7-14,18H2,1-3H3,(H,32,34,35)
InChIKeyQDAVLTSKXXBVFA-UHFFFAOYSA-N
XLogP3.63
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688715) is N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(CN5CCN(C)CC5)cc4C)c3)n2)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QDAVLTSKXXBVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N8O2S/c1-4-42(40,41)38-9-7-23(8-10-38)34-27-32-17-24(28(29,30)31)26(35-27)22-16-33-39(19-22)25-6-5-21(15-20(25)2)18-37-13-11-36(3)12-14-37/h5-6,15-17,19,23H,4,7-14,18H2,1-3H3,(H,32,34,35).
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 606.72 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).