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

C29H37F3N8O2S — CID 155688469

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C29H37F3N8O2S/c1-20-15-21(18-38-13-11-37(2)12-14-38)3-6-26(20)40-19-22(16-34-40)27-25(29(30,31)32)17-33-28(36-27)35-23-7-9-39(10-8-23)43(41,42)24-4-5-24/h3,6,15-17,19,23-24H,4-5,7-14,18H2,1-2H3,(H,33,35,36)
InChIKeyBVZLKCZKLGMXMX-UHFFFAOYSA-N
MW618.73 g/mol
LogP3.77
Rot. Bonds8

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

N-(1-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688469) has the molecular formula C29H37F3N8O2S and a molecular weight of 618.73 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-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-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688469
Molecular FormulaC29H37F3N8O2S
Molecular Weight618.73 g/mol
Exact Mass618.27
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C29H37F3N8O2S/c1-20-15-21(18-38-13-11-37(2)12-14-38)3-6-26(20)40-19-22(16-34-40)27-25(29(30,31)32)17-33-28(36-27)35-23-7-9-39(10-8-23)43(41,42)24-4-5-24/h3,6,15-17,19,23-24H,4-5,7-14,18H2,1-2H3,(H,33,35,36)
InChIKeyBVZLKCZKLGMXMX-UHFFFAOYSA-N
XLogP3.77
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

US11472791, Example 13
CID 155688685
US11440914, Example 11
CID 155253542
US11472791, Example 235
CID 155688458
US11472791, Example 102
CID 155688478
US11472791, Example 123
CID 155688483
US11472791, Example 237
CID 155688485
US11472791, Example 105
CID 155688571
US11472791, Example 5
CID 155688574
US11472791, Example 100
CID 155688585
US11472791, Example 103
CID 155688596
US11472791, Example 101
CID 155688600
US11472791, Example 106
CID 155688614

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-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-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688469) is N-(1-cyclopropylsulfonylpiperidin-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-cyclopropylsulfonylpiperidin-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-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BVZLKCZKLGMXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N8O2S/c1-20-15-21(18-38-13-11-37(2)12-14-38)3-6-26(20)40-19-22(16-34-40)27-25(29(30,31)32)17-33-28(36-27)35-23-7-9-39(10-8-23)43(41,42)24-4-5-24/h3,6,15-17,19,23-24H,4-5,7-14,18H2,1-2H3,(H,33,35,36).
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-(1-cyclopropylsulfonylpiperidin-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 618.73 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-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 155688469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).