6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine

C24H26F2N6O2S — CID 170739992

IUPAC6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine
SMILESCN1Cc2ccc(Nc3ncc4cc(C(F)F)cc(N5CC6(C5)CN(S(C)(=O)=O)C6)c4n3)cc2C1
InChIInChI=1S/C24H26F2N6O2S/c1-30-9-15-3-4-19(6-18(15)10-30)28-23-27-8-17-5-16(22(25)26)7-20(21(17)29-23)31-11-24(12-31)13-32(14-24)35(2,33)34/h3-8,22H,9-14H2,1-2H3,(H,27,28,29)
InChIKeyYLYMJOQWOZVQHX-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.34
Rot. Bonds5

About 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine

6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine (PubChem CID 170739992) has the molecular formula C24H26F2N6O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine.

Molecular Properties

Compound Name6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine
PubChem CID170739992
Molecular FormulaC24H26F2N6O2S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine
SMILESCN1Cc2ccc(Nc3ncc4cc(C(F)F)cc(N5CC6(C5)CN(S(C)(=O)=O)C6)c4n3)cc2C1
InChIInChI=1S/C24H26F2N6O2S/c1-30-9-15-3-4-19(6-18(15)10-30)28-23-27-8-17-5-16(22(25)26)7-20(21(17)29-23)31-11-24(12-31)13-32(14-24)35(2,33)34/h3-8,22H,9-14H2,1-2H3,(H,27,28,29)
InChIKeyYLYMJOQWOZVQHX-UHFFFAOYSA-N
XLogP3.34
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine?
The IUPAC name of 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine (CID 170739992) is 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine.
What is the SMILES notation for 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine?
The canonical SMILES for 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine is CN1Cc2ccc(Nc3ncc4cc(C(F)F)cc(N5CC6(C5)CN(S(C)(=O)=O)C6)c4n3)cc2C1.
What is the InChIKey of 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine?
The InChIKey is YLYMJOQWOZVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2S/c1-30-9-15-3-4-19(6-18(15)10-30)28-23-27-8-17-5-16(22(25)26)7-20(21(17)29-23)31-11-24(12-31)13-32(14-24)35(2,33)34/h3-8,22H,9-14H2,1-2H3,(H,27,28,29).
What are the key properties of 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine?
6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine has a molecular weight of 500.58 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)-8-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)quinazolin-2-amine is sourced from PubChem (CID 170739992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).