N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine

C23H35N9 — CID 169095370

IUPACN-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine
SMILESCC(C)N1CCC(Nc2nc(-c3cn[nH]c3)nc3c2ncn3CCCN2CCCC2)CC1
InChIInChI=1S/C23H35N9/c1-17(2)31-12-6-19(7-13-31)27-22-20-23(29-21(28-22)18-14-25-26-15-18)32(16-24-20)11-5-10-30-8-3-4-9-30/h14-17,19H,3-13H2,1-2H3,(H,25,26)(H,27,28,29)
InChIKeyKLRKJJILICOEQG-UHFFFAOYSA-N
MW437.60 g/mol
LogP2.99
Rot. Bonds8

About N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine

N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine (PubChem CID 169095370) has the molecular formula C23H35N9 and a molecular weight of 437.60 g/mol. Its IUPAC name is N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine.

Molecular Properties

Compound NameN-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine
PubChem CID169095370
Molecular FormulaC23H35N9
Molecular Weight437.60 g/mol
Exact Mass437.30
IUPAC NameN-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine
SMILESCC(C)N1CCC(Nc2nc(-c3cn[nH]c3)nc3c2ncn3CCCN2CCCC2)CC1
InChIInChI=1S/C23H35N9/c1-17(2)31-12-6-19(7-13-31)27-22-20-23(29-21(28-22)18-14-25-26-15-18)32(16-24-20)11-5-10-30-8-3-4-9-30/h14-17,19H,3-13H2,1-2H3,(H,25,26)(H,27,28,29)
InChIKeyKLRKJJILICOEQG-UHFFFAOYSA-N
XLogP2.99
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 89720115
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-N-[(3S)-1-propylpyrrolidin-3-yl]purin-6-amine
CID 90168751
5,8-dimethyl-2-[2-[2-methyl-5-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 165415313
N*6*-cyclohexyl-N*2*-(1-methyl-1H-pyrazol-4-yl)-9H-purine-2,6-diamine
CID 78324037
9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine
CID 122192664
2-N-(1-methylpyrazol-4-yl)-6-N-(2-pyrrolidin-1-ylethyl)-7H-purine-2,6-diamine
CID 162649816
N-ethyl-N-({1-[1-(9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)ethanamine
CID 46992507
2-tert-butyl-6-pyrrolidin-1-yl-9-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]purine
CID 117678979
2-((trans)-3-amino-4-fluoropyrrolidin-1-yl)-9-isopropyl-N-(1-methyl-1H-pyrazol-4-yl)-9H-purin-6-amine
CID 118073678
2-[(3S,4S)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073704
2-(3-amino-4-fluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073706
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118081948

Frequently Asked Questions

What is the IUPAC name of N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine?
The IUPAC name of N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine (CID 169095370) is N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine.
What is the SMILES notation for N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine?
The canonical SMILES for N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine is CC(C)N1CCC(Nc2nc(-c3cn[nH]c3)nc3c2ncn3CCCN2CCCC2)CC1.
What is the InChIKey of N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine?
The InChIKey is KLRKJJILICOEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N9/c1-17(2)31-12-6-19(7-13-31)27-22-20-23(29-21(28-22)18-14-25-26-15-18)32(16-24-20)11-5-10-30-8-3-4-9-30/h14-17,19H,3-13H2,1-2H3,(H,25,26)(H,27,28,29).
What are the key properties of N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine?
N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine has a molecular weight of 437.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-propan-2-ylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-6-amine is sourced from PubChem (CID 169095370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).