N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine

C27H22F2N6O — CID 24863754

IUPACN-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)C(F)(F)CCO6)ncnc34)ccc2n1
InChIInChI=1S/C27H22F2N6O/c1-15-3-6-19-24(23(15)16-4-7-21-17(11-16)13-31-26(30-2)35-21)32-14-33-25(19)34-18-5-8-22-20(12-18)27(28,29)9-10-36-22/h3-8,11-14H,9-10H2,1-2H3,(H,30,31,35)(H,32,33,34)
InChIKeyLVPKOJXVCSJYDE-UHFFFAOYSA-N
MW484.51 g/mol
LogP6.21
Rot. Bonds4

About N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine

N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine (PubChem CID 24863754) has the molecular formula C27H22F2N6O and a molecular weight of 484.51 g/mol. Its IUPAC name is N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine
PubChem CID24863754
Molecular FormulaC27H22F2N6O
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC NameN-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)C(F)(F)CCO6)ncnc34)ccc2n1
InChIInChI=1S/C27H22F2N6O/c1-15-3-6-19-24(23(15)16-4-7-21-17(11-16)13-31-26(30-2)35-21)32-14-33-25(19)34-18-5-8-22-20(12-18)27(28,29)9-10-36-22/h3-8,11-14H,9-10H2,1-2H3,(H,30,31,35)(H,32,33,34)
InChIKeyLVPKOJXVCSJYDE-UHFFFAOYSA-N
XLogP6.21
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine?
The IUPAC name of N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine (CID 24863754) is N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine.
What is the SMILES notation for N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine?
The canonical SMILES for N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)C(F)(F)CCO6)ncnc34)ccc2n1.
What is the InChIKey of N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine?
The InChIKey is LVPKOJXVCSJYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O/c1-15-3-6-19-24(23(15)16-4-7-21-17(11-16)13-31-26(30-2)35-21)32-14-33-25(19)34-18-5-8-22-20(12-18)27(28,29)9-10-36-22/h3-8,11-14H,9-10H2,1-2H3,(H,30,31,35)(H,32,33,34).
What are the key properties of N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine?
N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine has a molecular weight of 484.51 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoro-2,3-dihydrochromen-6-yl)-7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-amine is sourced from PubChem (CID 24863754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).