N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine

C22H26N8 — CID 145096847

IUPACN-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(Cc4ccccc4)c3)nc(N3CCCC3)nc21
InChIInChI=1S/C22H26N8/c1-16(2)30-15-23-19-20(26-22(27-21(19)30)28-10-6-7-11-28)25-18-12-24-29(14-18)13-17-8-4-3-5-9-17/h3-5,8-9,12,14-16H,6-7,10-11,13H2,1-2H3,(H,25,26,27)
InChIKeyZNJVDWUOZVRJJV-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.00
Rot. Bonds6

About N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine

N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine (PubChem CID 145096847) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine
PubChem CID145096847
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC NameN-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(Cc4ccccc4)c3)nc(N3CCCC3)nc21
InChIInChI=1S/C22H26N8/c1-16(2)30-15-23-19-20(26-22(27-21(19)30)28-10-6-7-11-28)25-18-12-24-29(14-18)13-17-8-4-3-5-9-17/h3-5,8-9,12,14-16H,6-7,10-11,13H2,1-2H3,(H,25,26,27)
InChIKeyZNJVDWUOZVRJJV-UHFFFAOYSA-N
XLogP4.00
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(3S)-1-[6-[(1-benzylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate
CID 121396086
N-(1-benzylpyrazol-4-yl)-9-methyl-2-morpholin-4-ylpurin-6-amine
CID 121396073
2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 135128838
N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine
CID 10429330
4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal
CID 145096806
2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073689
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 145096849
2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine
CID 11794083

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine (CID 145096847) is N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cnn(Cc4ccccc4)c3)nc(N3CCCC3)nc21.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine?
The InChIKey is ZNJVDWUOZVRJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-16(2)30-15-23-19-20(26-22(27-21(19)30)28-10-6-7-11-28)25-18-12-24-29(14-18)13-17-8-4-3-5-9-17/h3-5,8-9,12,14-16H,6-7,10-11,13H2,1-2H3,(H,25,26,27).
What are the key properties of N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine?
N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine has a molecular weight of 402.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine is sourced from PubChem (CID 145096847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).