N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine

C18H22ClN7 — CID 10429330

IUPACN-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N3CCNCC3)nc21
InChIInChI=1S/C18H22ClN7/c1-12(2)26-11-21-15-16(22-14-5-3-4-13(19)10-14)23-18(24-17(15)26)25-8-6-20-7-9-25/h3-5,10-12,20H,6-9H2,1-2H3,(H,22,23,24)
InChIKeyQRFSBMQEYFWRSG-UHFFFAOYSA-N
MW371.88 g/mol
LogP3.21
Rot. Bonds4

About N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine

N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine (PubChem CID 10429330) has the molecular formula C18H22ClN7 and a molecular weight of 371.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine
PubChem CID10429330
Molecular FormulaC18H22ClN7
Molecular Weight371.88 g/mol
Exact Mass371.16
IUPAC NameN-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N3CCNCC3)nc21
InChIInChI=1S/C18H22ClN7/c1-12(2)26-11-21-15-16(22-14-5-3-4-13(19)10-14)23-18(24-17(15)26)25-8-6-20-7-9-25/h3-5,10-12,20H,6-9H2,1-2H3,(H,22,23,24)
InChIKeyQRFSBMQEYFWRSG-UHFFFAOYSA-N
XLogP3.21
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine
CID 141182611
1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
CID 6538969
2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
CID 71579158
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026
N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine
CID 145096847
N-(3-chlorophenyl)-9-[(E)-(3-methylphenyl)methylideneamino]-2-morpholin-4-ylpurin-6-amine
CID 170724596
N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
CID 10647526
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine
CID 11794083
2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one
CID 135128806
2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 11001320
2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 135128838

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine (CID 10429330) is N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N3CCNCC3)nc21.
What is the InChIKey of N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine?
The InChIKey is QRFSBMQEYFWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7/c1-12(2)26-11-21-15-16(22-14-5-3-4-13(19)10-14)23-18(24-17(15)26)25-8-6-20-7-9-25/h3-5,10-12,20H,6-9H2,1-2H3,(H,22,23,24).
What are the key properties of N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine?
N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine has a molecular weight of 371.88 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 10429330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).