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

C21H27N9O — CID 122182881

IUPAC2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCn1cc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cn1
InChIInChI=1S/C21H27N9O/c1-4-29-12-15(10-23-29)28-9-8-27(14(2)11-28)13-18-24-20-16-6-5-7-17(31-3)19(16)25-21(22)30(20)26-18/h5-7,10,12,14H,4,8-9,11,13H2,1-3H3,(H2,22,25)/t14-/m1/s1
InChIKeyBWISKVKXIBGNEZ-CQSZACIVSA-N
MW421.51 g/mol
LogP1.80
Rot. Bonds5

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

2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 122182881) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID122182881
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCCn1cc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cn1
InChIInChI=1S/C21H27N9O/c1-4-29-12-15(10-23-29)28-9-8-27(14(2)11-28)13-18-24-20-16-6-5-7-17(31-3)19(16)25-21(22)30(20)26-18/h5-7,10,12,14H,4,8-9,11,13H2,1-3H3,(H2,22,25)/t14-/m1/s1
InChIKeyBWISKVKXIBGNEZ-CQSZACIVSA-N
XLogP1.80
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 122182881) is 2-[[(2R)-4-(1-ethylpyrazol-4-yl)-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-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CCn1cc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cn1.
What is the InChIKey of 2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is BWISKVKXIBGNEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N9O/c1-4-29-12-15(10-23-29)28-9-8-27(14(2)11-28)13-18-24-20-16-6-5-7-17(31-3)19(16)25-21(22)30(20)26-18/h5-7,10,12,14H,4,8-9,11,13H2,1-3H3,(H2,22,25)/t14-/m1/s1.
What are the key properties of 2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 421.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-(1-ethylpyrazol-4-yl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 122182881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).