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

C22H24FN7O — CID 90268057

IUPAC2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cc4)C[C@H]3C)nc21
InChIInChI=1S/C22H24FN7O/c1-14-12-29(16-8-6-15(23)7-9-16)11-10-28(14)13-19-25-21-17-4-3-5-18(31-2)20(17)26-22(24)30(21)27-19/h3-9,14H,10-13H2,1-2H3,(H2,24,26)/t14-/m1/s1
InChIKeyMQKKAQLHMBBFHM-CQSZACIVSA-N
MW421.48 g/mol
LogP2.72
Rot. Bonds4

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

2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 90268057) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID90268057
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cc4)C[C@H]3C)nc21
InChIInChI=1S/C22H24FN7O/c1-14-12-29(16-8-6-15(23)7-9-16)11-10-28(14)13-19-25-21-17-4-3-5-18(31-2)20(17)26-22(24)30(21)27-19/h3-9,14H,10-13H2,1-2H3,(H2,24,26)/t14-/m1/s1
InChIKeyMQKKAQLHMBBFHM-CQSZACIVSA-N
XLogP2.72
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 90268057) is 2-[[(2R)-4-(4-fluorophenyl)-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-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cc4)C[C@H]3C)nc21.
What is the InChIKey of 2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is MQKKAQLHMBBFHM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-14-12-29(16-8-6-15(23)7-9-16)11-10-28(14)13-19-25-21-17-4-3-5-18(31-2)20(17)26-22(24)30(21)27-19/h3-9,14H,10-13H2,1-2H3,(H2,24,26)/t14-/m1/s1.
What are the key properties of 2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 421.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 90268057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).