2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H24FN9O — CID 169285915

IUPAC2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CNCC3CCN(c4ncc(F)cn4)CC3)nc21
InChIInChI=1S/C21H24FN9O/c1-32-16-4-2-3-15-18(16)28-20(23)31-19(15)27-17(29-31)12-24-9-13-5-7-30(8-6-13)21-25-10-14(22)11-26-21/h2-4,10-11,13,24H,5-9,12H2,1H3,(H2,23,28)
InChIKeyONYWUMPGYPXIGE-UHFFFAOYSA-N
MW437.48 g/mol
LogP1.80
Rot. Bonds6

About 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 169285915) has the molecular formula C21H24FN9O and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID169285915
Molecular FormulaC21H24FN9O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CNCC3CCN(c4ncc(F)cn4)CC3)nc21
InChIInChI=1S/C21H24FN9O/c1-32-16-4-2-3-15-18(16)28-20(23)31-19(15)27-17(29-31)12-24-9-13-5-7-30(8-6-13)21-25-10-14(22)11-26-21/h2-4,10-11,13,24H,5-9,12H2,1H3,(H2,23,28)
InChIKeyONYWUMPGYPXIGE-UHFFFAOYSA-N
XLogP1.80
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 169285915) is 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(CNCC3CCN(c4ncc(F)cn4)CC3)nc21.
What is the InChIKey of 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is ONYWUMPGYPXIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN9O/c1-32-16-4-2-3-15-18(16)28-20(23)31-19(15)27-17(29-31)12-24-9-13-5-7-30(8-6-13)21-25-10-14(22)11-26-21/h2-4,10-11,13,24H,5-9,12H2,1H3,(H2,23,28).
What are the key properties of 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 437.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methylamino]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 169285915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).