2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H21F2N7O — CID 169150960

IUPAC2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ccc([C@@H](N)C(F)F)cn4)C3)nc21
InChIInChI=1S/C21H21F2N7O/c1-31-15-4-2-3-13-17(15)27-21(25)30-20(13)28-19(29-30)12-7-11(8-12)14-6-5-10(9-26-14)16(24)18(22)23/h2-6,9,11-12,16,18H,7-8,24H2,1H3,(H2,25,27)/t11?,12?,16-/m1/s1
InChIKeyHUYVUUPFRNRPHY-ZEPSKSRBSA-N
MW425.44 g/mol
LogP3.19
Rot. Bonds5

About 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 169150960) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID169150960
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ccc([C@@H](N)C(F)F)cn4)C3)nc21
InChIInChI=1S/C21H21F2N7O/c1-31-15-4-2-3-13-17(15)27-21(25)30-20(13)28-19(29-30)12-7-11(8-12)14-6-5-10(9-26-14)16(24)18(22)23/h2-6,9,11-12,16,18H,7-8,24H2,1H3,(H2,25,27)/t11?,12?,16-/m1/s1
InChIKeyHUYVUUPFRNRPHY-ZEPSKSRBSA-N
XLogP3.19
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 169150960) is 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(C3CC(c4ccc([C@@H](N)C(F)F)cn4)C3)nc21.
What is the InChIKey of 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is HUYVUUPFRNRPHY-ZEPSKSRBSA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-31-15-4-2-3-13-17(15)27-21(25)30-20(13)28-19(29-30)12-7-11(8-12)14-6-5-10(9-26-14)16(24)18(22)23/h2-6,9,11-12,16,18H,7-8,24H2,1H3,(H2,25,27)/t11?,12?,16-/m1/s1.
What are the key properties of 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 425.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(1R)-1-amino-2,2-difluoroethyl]-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 169150960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).