N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine

C25H21F2N5 — CID 46186002

IUPACN-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine
SMILESNC1C=C(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CCC1
InChIInChI=1S/C25H21F2N5/c26-19-7-3-8-20(27)23(19)25-30-13-16-5-2-9-21(24(16)32-25)31-22-14-29-11-10-18(22)15-4-1-6-17(28)12-15/h2-3,5,7-14,17,31H,1,4,6,28H2
InChIKeyVWDOGNVHWKGFOS-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.61
Rot. Bonds4

About N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine

N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine (PubChem CID 46186002) has the molecular formula C25H21F2N5 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine.

Molecular Properties

Compound NameN-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine
PubChem CID46186002
Molecular FormulaC25H21F2N5
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC NameN-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine
SMILESNC1C=C(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CCC1
InChIInChI=1S/C25H21F2N5/c26-19-7-3-8-20(27)23(19)25-30-13-16-5-2-9-21(24(16)32-25)31-22-14-29-11-10-18(22)15-4-1-6-17(28)12-15/h2-3,5,7-14,17,31H,1,4,6,28H2
InChIKeyVWDOGNVHWKGFOS-UHFFFAOYSA-N
XLogP5.61
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine?
The IUPAC name of N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine (CID 46186002) is N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine.
What is the SMILES notation for N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine?
The canonical SMILES for N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine is NC1C=C(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CCC1.
What is the InChIKey of N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine?
The InChIKey is VWDOGNVHWKGFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5/c26-19-7-3-8-20(27)23(19)25-30-13-16-5-2-9-21(24(16)32-25)31-22-14-29-11-10-18(22)15-4-1-6-17(28)12-15/h2-3,5,7-14,17,31H,1,4,6,28H2.
What are the key properties of N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine?
N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine has a molecular weight of 429.47 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine is sourced from PubChem (CID 46186002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).