2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine

C26H32ClN9 — CID 172553753

IUPAC2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
SMILESCC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(CCCCl)CC4)cc3)nc21
InChIInChI=1S/C26H32ClN9/c1-19(2)36-24-23(32-26(36)31-21-5-3-11-28-17-21)18-29-25(33-24)30-20-6-8-22(9-7-20)35-15-13-34(14-16-35)12-4-10-27/h3,5-9,11,17-19H,4,10,12-16H2,1-2H3,(H,31,32)(H,29,30,33)
InChIKeySHDOVKHLPLJZKM-UHFFFAOYSA-N
MW506.06 g/mol
LogP5.04
Rot. Bonds9

About 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine

2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine (PubChem CID 172553753) has the molecular formula C26H32ClN9 and a molecular weight of 506.06 g/mol. Its IUPAC name is 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine.

Molecular Properties

Compound Name2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
PubChem CID172553753
Molecular FormulaC26H32ClN9
Molecular Weight506.06 g/mol
Exact Mass505.25
IUPAC Name2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
SMILESCC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(CCCCl)CC4)cc3)nc21
InChIInChI=1S/C26H32ClN9/c1-19(2)36-24-23(32-26(36)31-21-5-3-11-28-17-21)18-29-25(33-24)30-20-6-8-22(9-7-20)35-15-13-34(14-16-35)12-4-10-27/h3,5-9,11,17-19H,4,10,12-16H2,1-2H3,(H,31,32)(H,29,30,33)
InChIKeySHDOVKHLPLJZKM-UHFFFAOYSA-N
XLogP5.04
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.06
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-N-phenyl-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 155058890
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892
3-[3-fluoro-4-[1-[2-[3-[4-[4-[[9-propan-2-yl-8-(pyridin-3-ylamino)purin-2-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 172553768
2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine
CID 89482649
2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
CID 155058831
8-[(3-chloro-4-fluorophenyl)methyl]-9-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine;8-N-(6-chloro-3-pyridinyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine;2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
CID 158814359
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide
CID 54759462
9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
CID 54760771
ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate
CID 175365183
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine?
The IUPAC name of 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine (CID 172553753) is 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine.
What is the SMILES notation for 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine?
The canonical SMILES for 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine is CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(CCCCl)CC4)cc3)nc21.
What is the InChIKey of 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine?
The InChIKey is SHDOVKHLPLJZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN9/c1-19(2)36-24-23(32-26(36)31-21-5-3-11-28-17-21)18-29-25(33-24)30-20-6-8-22(9-7-20)35-15-13-34(14-16-35)12-4-10-27/h3,5-9,11,17-19H,4,10,12-16H2,1-2H3,(H,31,32)(H,29,30,33).
What are the key properties of 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine?
2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine has a molecular weight of 506.06 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine is sourced from PubChem (CID 172553753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).