6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine

C25H34F2N6O2S — CID 170739964

IUPAC6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine
SMILESCN1CC2(CCN(c3cc(C(F)F)cc4cnc(NC5CCN(S(=O)(=O)C6(C)CC6)CC5)nc34)C2)C1
InChIInChI=1S/C25H34F2N6O2S/c1-24(5-6-24)36(34,35)33-8-3-19(4-9-33)29-23-28-13-18-11-17(22(26)27)12-20(21(18)30-23)32-10-7-25(16-32)14-31(2)15-25/h11-13,19,22H,3-10,14-16H2,1-2H3,(H,28,29,30)
InChIKeyREGCKNWCSXCJFR-UHFFFAOYSA-N
MW520.65 g/mol
LogP3.47
Rot. Bonds6

About 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine

6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine (PubChem CID 170739964) has the molecular formula C25H34F2N6O2S and a molecular weight of 520.65 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine
PubChem CID170739964
Molecular FormulaC25H34F2N6O2S
Molecular Weight520.65 g/mol
Exact Mass520.24
IUPAC Name6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine
SMILESCN1CC2(CCN(c3cc(C(F)F)cc4cnc(NC5CCN(S(=O)(=O)C6(C)CC6)CC5)nc34)C2)C1
InChIInChI=1S/C25H34F2N6O2S/c1-24(5-6-24)36(34,35)33-8-3-19(4-9-33)29-23-28-13-18-11-17(22(26)27)12-20(21(18)30-23)32-10-7-25(16-32)14-31(2)15-25/h11-13,19,22H,3-10,14-16H2,1-2H3,(H,28,29,30)
InChIKeyREGCKNWCSXCJFR-UHFFFAOYSA-N
XLogP3.47
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine?
The IUPAC name of 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine (CID 170739964) is 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine.
What is the SMILES notation for 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine?
The canonical SMILES for 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine is CN1CC2(CCN(c3cc(C(F)F)cc4cnc(NC5CCN(S(=O)(=O)C6(C)CC6)CC5)nc34)C2)C1.
What is the InChIKey of 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine?
The InChIKey is REGCKNWCSXCJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N6O2S/c1-24(5-6-24)36(34,35)33-8-3-19(4-9-33)29-23-28-13-18-11-17(22(26)27)12-20(21(18)30-23)32-10-7-25(16-32)14-31(2)15-25/h11-13,19,22H,3-10,14-16H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine?
6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine has a molecular weight of 520.65 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[1-(1-methylcyclopropyl)sulfonylpiperidin-4-yl]-8-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)quinazolin-2-amine is sourced from PubChem (CID 170739964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).