2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C21H23FN8O — CID 122182831

IUPAC2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cn4)C[C@H]3C)nc21
InChIInChI=1S/C21H23FN8O/c1-13-11-29(18-7-6-14(22)10-24-18)9-8-28(13)12-17-25-20-15-4-3-5-16(31-2)19(15)26-21(23)30(20)27-17/h3-7,10,13H,8-9,11-12H2,1-2H3,(H2,23,26)/t13-/m1/s1
InChIKeyMLKYZAOUHNKPGX-CYBMUJFWSA-N
MW422.47 g/mol
LogP2.11
Rot. Bonds4

About 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 122182831) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID122182831
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cn4)C[C@H]3C)nc21
InChIInChI=1S/C21H23FN8O/c1-13-11-29(18-7-6-14(22)10-24-18)9-8-28(13)12-17-25-20-15-4-3-5-16(31-2)19(15)26-21(23)30(20)27-17/h3-7,10,13H,8-9,11-12H2,1-2H3,(H2,23,26)/t13-/m1/s1
InChIKeyMLKYZAOUHNKPGX-CYBMUJFWSA-N
XLogP2.11
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 122182831) is 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cn4)C[C@H]3C)nc21.
What is the InChIKey of 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is MLKYZAOUHNKPGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-13-11-29(18-7-6-14(22)10-24-18)9-8-28(13)12-17-25-20-15-4-3-5-16(31-2)19(15)26-21(23)30(20)27-17/h3-7,10,13H,8-9,11-12H2,1-2H3,(H2,23,26)/t13-/m1/s1.
What are the key properties of 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 422.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 122182831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).