N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine

C26H28F2N6 — CID 170739891

IUPACN-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine
SMILESFC(F)c1cc(N2CC3(CCNC3)C2)c2nc(Nc3ccc4c(c3)CN(C3CC3)C4)ncc2c1
InChIInChI=1S/C26H28F2N6/c27-24(28)17-7-18-10-30-25(31-20-2-1-16-11-33(21-3-4-21)12-19(16)8-20)32-23(18)22(9-17)34-14-26(15-34)5-6-29-13-26/h1-2,7-10,21,24,29H,3-6,11-15H2,(H,30,31,32)
InChIKeyGGZBUGMJFKHQCD-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.59
Rot. Bonds5

About N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine

N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine (PubChem CID 170739891) has the molecular formula C26H28F2N6 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine
PubChem CID170739891
Molecular FormulaC26H28F2N6
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC NameN-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine
SMILESFC(F)c1cc(N2CC3(CCNC3)C2)c2nc(Nc3ccc4c(c3)CN(C3CC3)C4)ncc2c1
InChIInChI=1S/C26H28F2N6/c27-24(28)17-7-18-10-30-25(31-20-2-1-16-11-33(21-3-4-21)12-19(16)8-20)32-23(18)22(9-17)34-14-26(15-34)5-6-29-13-26/h1-2,7-10,21,24,29H,3-6,11-15H2,(H,30,31,32)
InChIKeyGGZBUGMJFKHQCD-UHFFFAOYSA-N
XLogP4.59
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine?
The IUPAC name of N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine (CID 170739891) is N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine.
What is the SMILES notation for N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine?
The canonical SMILES for N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine is FC(F)c1cc(N2CC3(CCNC3)C2)c2nc(Nc3ccc4c(c3)CN(C3CC3)C4)ncc2c1.
What is the InChIKey of N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine?
The InChIKey is GGZBUGMJFKHQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6/c27-24(28)17-7-18-10-30-25(31-20-2-1-16-11-33(21-3-4-21)12-19(16)8-20)32-23(18)22(9-17)34-14-26(15-34)5-6-29-13-26/h1-2,7-10,21,24,29H,3-6,11-15H2,(H,30,31,32).
What are the key properties of N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine?
N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine has a molecular weight of 462.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-8-(2,7-diazaspiro[3.4]octan-2-yl)-6-(difluoromethyl)quinazolin-2-amine is sourced from PubChem (CID 170739891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).