(3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine

C19H27N5 — CID 136811971

IUPAC(3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine
SMILESc1ccc(CN2CCC[C@H](NC[C@H]3CNc4ccnn4C3)C2)cc1
InChIInChI=1S/C19H27N5/c1-2-5-16(6-3-1)13-23-10-4-7-18(15-23)20-11-17-12-21-19-8-9-22-24(19)14-17/h1-3,5-6,8-9,17-18,20-21H,4,7,10-15H2/t17-,18-/m0/s1
InChIKeyKTOIJKKDXJUIJQ-ROUUACIJSA-N
MW325.46 g/mol
LogP2.18
Rot. Bonds5

About (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine

(3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine (PubChem CID 136811971) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine
PubChem CID136811971
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name(3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine
SMILESc1ccc(CN2CCC[C@H](NC[C@H]3CNc4ccnn4C3)C2)cc1
InChIInChI=1S/C19H27N5/c1-2-5-16(6-3-1)13-23-10-4-7-18(15-23)20-11-17-12-21-19-8-9-22-24(19)14-17/h1-3,5-6,8-9,17-18,20-21H,4,7,10-15H2/t17-,18-/m0/s1
InChIKeyKTOIJKKDXJUIJQ-ROUUACIJSA-N
XLogP2.18
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-benzyl-3-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methylamino]pyrrolidin-2-one
CID 136718070
1-benzyl-N-(cyclopropylmethyl)azepan-3-amine
CID 83488648
1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
N-[(1-benzylpyrazol-4-yl)methyl]-1-[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 136755501
1-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-3-amine
CID 83996341
1-benzyl-N-(2-fluoroethyl)piperidin-3-amine
CID 80695683
1-benzyl-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]piperidin-3-amine
CID 128967418
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
(3R)-N-[[(6R)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-3,4-dihydro-2H-chromen-3-amine
CID 136718049
2-[[(3S)-1-benzylpiperidin-3-yl]amino]acetic acid
CID 66564975
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine
CID 95143520
1-benzyl-N-(thiophen-2-ylmethyl)piperidin-3-amine
CID 43327642

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine?
The IUPAC name of (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine (CID 136811971) is (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine is c1ccc(CN2CCC[C@H](NC[C@H]3CNc4ccnn4C3)C2)cc1.
What is the InChIKey of (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine?
The InChIKey is KTOIJKKDXJUIJQ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H27N5/c1-2-5-16(6-3-1)13-23-10-4-7-18(15-23)20-11-17-12-21-19-8-9-22-24(19)14-17/h1-3,5-6,8-9,17-18,20-21H,4,7,10-15H2/t17-,18-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine?
(3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine has a molecular weight of 325.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-3-amine is sourced from PubChem (CID 136811971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).