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

C23H23F2N7O — CID 169151041

IUPAC2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ccc(C5(N)CC(F)(F)C5)cn4)C3)nc21
InChIInChI=1S/C23H23F2N7O/c1-33-17-4-2-3-15-18(17)29-21(26)32-20(15)30-19(31-32)13-7-12(8-13)16-6-5-14(9-28-16)22(27)10-23(24,25)11-22/h2-6,9,12-13H,7-8,10-11,27H2,1H3,(H2,26,29)
InChIKeyUEDGHNLXLNVBFO-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.51
Rot. Bonds4

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

2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 169151041) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID169151041
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(C3CC(c4ccc(C5(N)CC(F)(F)C5)cn4)C3)nc21
InChIInChI=1S/C23H23F2N7O/c1-33-17-4-2-3-15-18(17)29-21(26)32-20(15)30-19(31-32)13-7-12(8-13)16-6-5-14(9-28-16)22(27)10-23(24,25)11-22/h2-6,9,12-13H,7-8,10-11,27H2,1H3,(H2,26,29)
InChIKeyUEDGHNLXLNVBFO-UHFFFAOYSA-N
XLogP3.51
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 169151041) is 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(C3CC(c4ccc(C5(N)CC(F)(F)C5)cn4)C3)nc21.
What is the InChIKey of 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is UEDGHNLXLNVBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-33-17-4-2-3-15-18(17)29-21(26)32-20(15)30-19(31-32)13-7-12(8-13)16-6-5-14(9-28-16)22(27)10-23(24,25)11-22/h2-6,9,12-13H,7-8,10-11,27H2,1H3,(H2,26,29).
What are the key properties of 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 451.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1-amino-3,3-difluorocyclobutyl)-2-pyridinyl]cyclobutyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 169151041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).