4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

C31H34ClF3N8O — CID 68692420

IUPAC4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccc(CN3CC[C@@H](C(C)(C)N)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIInChI=1S/C31H33F3N8O.ClH/c1-19-4-7-24(13-27(19)41-29-38-10-8-26(40-29)22-14-36-18-37-15-22)39-28(43)20-5-6-21(25(12-20)31(32,33)34)16-42-11-9-23(17-42)30(2,3)35;/h4-8,10,12-15,18,23H,9,11,16-17,35H2,1-3H3,(H,39,43)(H,38,40,41);1H/t23-;/m1./s1
InChIKeyIMCPJSFIYGQMKX-GNAFDRTKSA-N
MW627.12 g/mol
LogP6.24
Rot. Bonds8

About 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 68692420) has the molecular formula C31H34ClF3N8O and a molecular weight of 627.12 g/mol. Its IUPAC name is 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID68692420
Molecular FormulaC31H34ClF3N8O
Molecular Weight627.12 g/mol
Exact Mass626.25
IUPAC Name4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccc(CN3CC[C@@H](C(C)(C)N)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIInChI=1S/C31H33F3N8O.ClH/c1-19-4-7-24(13-27(19)41-29-38-10-8-26(40-29)22-14-36-18-37-15-22)39-28(43)20-5-6-21(25(12-20)31(32,33)34)16-42-11-9-23(17-42)30(2,3)35;/h4-8,10,12-15,18,23H,9,11,16-17,35H2,1-3H3,(H,39,43)(H,38,40,41);1H/t23-;/m1./s1
InChIKeyIMCPJSFIYGQMKX-GNAFDRTKSA-N
XLogP6.24
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.12
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 68692420) is 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(CN3CC[C@@H](C(C)(C)N)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl.
What is the InChIKey of 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is IMCPJSFIYGQMKX-GNAFDRTKSA-N. The full InChI is InChI=1S/C31H33F3N8O.ClH/c1-19-4-7-24(13-27(19)41-29-38-10-8-26(40-29)22-14-36-18-37-15-22)39-28(43)20-5-6-21(25(12-20)31(32,33)34)16-42-11-9-23(17-42)30(2,3)35;/h4-8,10,12-15,18,23H,9,11,16-17,35H2,1-3H3,(H,39,43)(H,38,40,41);1H/t23-;/m1./s1.
What are the key properties of 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 627.12 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 68692420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).