3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride

C29H32ClF3N8O2 — CID 175208246

IUPAC3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride
SMILESC[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(C#CC(=O)N4CCC(C(F)(F)F)CC4)ccc3n2)CCN1.Cl
InChIInChI=1S/C29H31F3N8O2.ClH/c1-17-16-40(13-10-33-17)28(42)27-34-22-6-2-18(3-7-25(41)39-11-8-20(9-12-39)29(30,31)32)14-21(22)26(36-27)35-24-15-23(37-38-24)19-4-5-19;/h2,6,14-15,17,19-20,33H,4-5,8-13,16H2,1H3,(H2,34,35,36,37,38);1H/t17-;/m1./s1
InChIKeyDJFPPTBWLOOZMR-UNTBIKODSA-N
MW617.08 g/mol
LogP3.98
Rot. Bonds4

About 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride

3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride (PubChem CID 175208246) has the molecular formula C29H32ClF3N8O2 and a molecular weight of 617.08 g/mol. Its IUPAC name is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride
PubChem CID175208246
Molecular FormulaC29H32ClF3N8O2
Molecular Weight617.08 g/mol
Exact Mass616.23
IUPAC Name3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride
SMILESC[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(C#CC(=O)N4CCC(C(F)(F)F)CC4)ccc3n2)CCN1.Cl
InChIInChI=1S/C29H31F3N8O2.ClH/c1-17-16-40(13-10-33-17)28(42)27-34-22-6-2-18(3-7-25(41)39-11-8-20(9-12-39)29(30,31)32)14-21(22)26(36-27)35-24-15-23(37-38-24)19-4-5-19;/h2,6,14-15,17,19-20,33H,4-5,8-13,16H2,1H3,(H2,34,35,36,37,38);1H/t17-;/m1./s1
InChIKeyDJFPPTBWLOOZMR-UNTBIKODSA-N
XLogP3.98
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.08
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 134817245
[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-(3-methylpiperazine-1-carbonyl)quinazolin-6-yl]boronic acid
CID 175214188
[6-[2-(5-chloro-2-hydroxy-2-adamantyl)ethynyl]-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 162728600
pentyl (2R)-4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazoline-2-carbonyl]-2-methylpiperazine-1-carboxylate
CID 150850914
[6-chloro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-piperazin-1-ylmethanone
CID 135199042
1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 134816427
(6-chloro-2-cyclopropylquinolin-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119579132
phenyl-[4-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95815306
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 135199155
[(3R)-3-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 81426962
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]benzamide
CID 134816434

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride?
The IUPAC name of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride (CID 175208246) is 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride.
What is the SMILES notation for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride?
The canonical SMILES for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride is C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(C#CC(=O)N4CCC(C(F)(F)F)CC4)ccc3n2)CCN1.Cl.
What is the InChIKey of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride?
The InChIKey is DJFPPTBWLOOZMR-UNTBIKODSA-N. The full InChI is InChI=1S/C29H31F3N8O2.ClH/c1-17-16-40(13-10-33-17)28(42)27-34-22-6-2-18(3-7-25(41)39-11-8-20(9-12-39)29(30,31)32)14-21(22)26(36-27)35-24-15-23(37-38-24)19-4-5-19;/h2,6,14-15,17,19-20,33H,4-5,8-13,16H2,1H3,(H2,34,35,36,37,38);1H/t17-;/m1./s1.
What are the key properties of 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride?
3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride has a molecular weight of 617.08 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3R)-3-methylpiperazine-1-carbonyl]quinazolin-6-yl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-yn-1-one;hydrochloride is sourced from PubChem (CID 175208246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).