(6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H25N5O — CID 136811502

IUPAC(6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)[C@H](NC[C@H]1CNc2c(C(N)=O)cnn2C1)c1ccccc1
InChIInChI=1S/C18H25N5O/c1-12(2)16(14-6-4-3-5-7-14)20-8-13-9-21-18-15(17(19)24)10-22-23(18)11-13/h3-7,10,12-13,16,20-21H,8-9,11H2,1-2H3,(H2,19,24)/t13-,16-/m0/s1
InChIKeyHEHQIGWKLRCXFM-BBRMVZONSA-N
MW327.43 g/mol
LogP2.01
Rot. Bonds6

About (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136811502) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136811502
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)[C@H](NC[C@H]1CNc2c(C(N)=O)cnn2C1)c1ccccc1
InChIInChI=1S/C18H25N5O/c1-12(2)16(14-6-4-3-5-7-14)20-8-13-9-21-18-15(17(19)24)10-22-23(18)11-13/h3-7,10,12-13,16,20-21H,8-9,11H2,1-2H3,(H2,19,24)/t13-,16-/m0/s1
InChIKeyHEHQIGWKLRCXFM-BBRMVZONSA-N
XLogP2.01
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136811502) is (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)[C@H](NC[C@H]1CNc2c(C(N)=O)cnn2C1)c1ccccc1.
What is the InChIKey of (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HEHQIGWKLRCXFM-BBRMVZONSA-N. The full InChI is InChI=1S/C18H25N5O/c1-12(2)16(14-6-4-3-5-7-14)20-8-13-9-21-18-15(17(19)24)10-22-23(18)11-13/h3-7,10,12-13,16,20-21H,8-9,11H2,1-2H3,(H2,19,24)/t13-,16-/m0/s1.
What are the key properties of (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[[(1S)-2-methyl-1-phenylpropyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136811502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).