8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine

C25H27F3N8O2S — CID 170555457

IUPAC8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine
SMILESC[C@@H](CN1CCN(S(=O)(=O)c2ccccn2)CC1)Nc1ncnc2c(-c3cn(C)nc3C(F)(F)F)cccc12
InChIInChI=1S/C25H27F3N8O2S/c1-17(14-35-10-12-36(13-11-35)39(37,38)21-8-3-4-9-29-21)32-24-19-7-5-6-18(22(19)30-16-31-24)20-15-34(2)33-23(20)25(26,27)28/h3-9,15-17H,10-14H2,1-2H3,(H,30,31,32)/t17-/m0/s1
InChIKeyNKCBPPLGHWZJKF-KRWDZBQOSA-N
MW560.61 g/mol
LogP3.25
Rot. Bonds7

About 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine

8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine (PubChem CID 170555457) has the molecular formula C25H27F3N8O2S and a molecular weight of 560.61 g/mol. Its IUPAC name is 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound Name8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine
PubChem CID170555457
Molecular FormulaC25H27F3N8O2S
Molecular Weight560.61 g/mol
Exact Mass560.19
IUPAC Name8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine
SMILESC[C@@H](CN1CCN(S(=O)(=O)c2ccccn2)CC1)Nc1ncnc2c(-c3cn(C)nc3C(F)(F)F)cccc12
InChIInChI=1S/C25H27F3N8O2S/c1-17(14-35-10-12-36(13-11-35)39(37,38)21-8-3-4-9-29-21)32-24-19-7-5-6-18(22(19)30-16-31-24)20-15-34(2)33-23(20)25(26,27)28/h3-9,15-17H,10-14H2,1-2H3,(H,30,31,32)/t17-/m0/s1
InChIKeyNKCBPPLGHWZJKF-KRWDZBQOSA-N
XLogP3.25
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine?
The IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine (CID 170555457) is 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine.
What is the SMILES notation for 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine?
The canonical SMILES for 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine is C[C@@H](CN1CCN(S(=O)(=O)c2ccccn2)CC1)Nc1ncnc2c(-c3cn(C)nc3C(F)(F)F)cccc12.
What is the InChIKey of 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine?
The InChIKey is NKCBPPLGHWZJKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27F3N8O2S/c1-17(14-35-10-12-36(13-11-35)39(37,38)21-8-3-4-9-29-21)32-24-19-7-5-6-18(22(19)30-16-31-24)20-15-34(2)33-23(20)25(26,27)28/h3-9,15-17H,10-14H2,1-2H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine?
8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine has a molecular weight of 560.61 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 170555457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).