3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C31H36F3N9O2 — CID 59173314

IUPAC3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(N4CCN(CCCO)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C31H36F3N9O2/c1-20-5-6-24(17-26(20)39-29-13-21(2)40-43(29)28-18-27(35-3)36-19-37-28)38-30(45)22-14-23(31(32,33)34)16-25(15-22)42-10-8-41(9-11-42)7-4-12-44/h5-6,13-19,39,44H,4,7-12H2,1-3H3,(H,38,45)(H,35,36,37)
InChIKeyUPDPVXJMVGJOSN-UHFFFAOYSA-N
MW623.68 g/mol
LogP4.84
Rot. Bonds10

About 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 59173314) has the molecular formula C31H36F3N9O2 and a molecular weight of 623.68 g/mol. Its IUPAC name is 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID59173314
Molecular FormulaC31H36F3N9O2
Molecular Weight623.68 g/mol
Exact Mass623.29
IUPAC Name3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(N4CCN(CCCO)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C31H36F3N9O2/c1-20-5-6-24(17-26(20)39-29-13-21(2)40-43(29)28-18-27(35-3)36-19-37-28)38-30(45)22-14-23(31(32,33)34)16-25(15-22)42-10-8-41(9-11-42)7-4-12-44/h5-6,13-19,39,44H,4,7-12H2,1-3H3,(H,38,45)(H,35,36,37)
InChIKeyUPDPVXJMVGJOSN-UHFFFAOYSA-N
XLogP4.84
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 59173314) is 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(N4CCN(CCCO)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is UPDPVXJMVGJOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N9O2/c1-20-5-6-24(17-26(20)39-29-13-21(2)40-43(29)28-18-27(35-3)36-19-37-28)38-30(45)22-14-23(31(32,33)34)16-25(15-22)42-10-8-41(9-11-42)7-4-12-44/h5-6,13-19,39,44H,4,7-12H2,1-3H3,(H,38,45)(H,35,36,37).
What are the key properties of 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 623.68 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxypropyl)piperazin-1-yl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59173314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).