1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine

C18H23N7 — CID 136713497

IUPAC1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
SMILESCc1cc2n(n1)C[C@@H](CNCc1cccc(Cn3cncn3)c1)CN2
InChIInChI=1S/C18H23N7/c1-14-5-18-21-9-17(11-25(18)23-14)8-19-7-15-3-2-4-16(6-15)10-24-13-20-12-22-24/h2-6,12-13,17,19,21H,7-11H2,1H3/t17-/m0/s1
InChIKeyCNKTYNQEVRLCSF-KRWDZBQOSA-N
MW337.43 g/mol
LogP1.66
Rot. Bonds6

About 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine

1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine (PubChem CID 136713497) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
PubChem CID136713497
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
SMILESCc1cc2n(n1)C[C@@H](CNCc1cccc(Cn3cncn3)c1)CN2
InChIInChI=1S/C18H23N7/c1-14-5-18-21-9-17(11-25(18)23-14)8-19-7-15-3-2-4-16(6-15)10-24-13-20-12-22-24/h2-6,12-13,17,19,21H,7-11H2,1H3/t17-/m0/s1
InChIKeyCNKTYNQEVRLCSF-KRWDZBQOSA-N
XLogP1.66
TPSA72.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(methoxymethyl)phenyl]methyl]-1-[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136905132
N,N-dimethyl-3-[[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]methyl]benzamide
CID 136713498
1-[3-[[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
CID 136716908
N-[(2-methoxy-4-pyridinyl)methyl]-1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136905217
1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 136905515
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136905583
(2R)-2-benzyl-3-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]propan-1-ol
CID 136905643
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136713538
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136716924
N-[(3-chlorophenyl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136877602
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 62446621
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine (CID 136713497) is 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine is Cc1cc2n(n1)C[C@@H](CNCc1cccc(Cn3cncn3)c1)CN2.
What is the InChIKey of 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine?
The InChIKey is CNKTYNQEVRLCSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N7/c1-14-5-18-21-9-17(11-25(18)23-14)8-19-7-15-3-2-4-16(6-15)10-24-13-20-12-22-24/h2-6,12-13,17,19,21H,7-11H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine?
1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine has a molecular weight of 337.43 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 136713497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).