[3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C29H35N9O — CID 24762174

IUPAC[3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4-c3ccccc3)c2)CC1
InChIInChI=1S/C29H35N9O/c1-36-14-16-37(17-15-36)28(39)20-6-5-7-23(18-20)32-26-25-27(38(19-31-25)24-8-3-2-4-9-24)35-29(34-26)33-22-12-10-21(30)11-13-22/h2-9,18-19,21-22H,10-17,30H2,1H3,(H2,32,33,34,35)
InChIKeyKUYLQEGGVXKEJI-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.63
Rot. Bonds6

About [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 24762174) has the molecular formula C29H35N9O and a molecular weight of 525.66 g/mol. Its IUPAC name is [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID24762174
Molecular FormulaC29H35N9O
Molecular Weight525.66 g/mol
Exact Mass525.30
IUPAC Name[3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4-c3ccccc3)c2)CC1
InChIInChI=1S/C29H35N9O/c1-36-14-16-37(17-15-36)28(39)20-6-5-7-23(18-20)32-26-25-27(38(19-31-25)24-8-3-2-4-9-24)35-29(34-26)33-22-12-10-21(30)11-13-22/h2-9,18-19,21-22H,10-17,30H2,1H3,(H2,32,33,34,35)
InChIKeyKUYLQEGGVXKEJI-UHFFFAOYSA-N
XLogP3.63
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 24762174) is [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4-c3ccccc3)c2)CC1.
What is the InChIKey of [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KUYLQEGGVXKEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c1-36-14-16-37(17-15-36)28(39)20-6-5-7-23(18-20)32-26-25-27(38(19-31-25)24-8-3-2-4-9-24)35-29(34-26)33-22-12-10-21(30)11-13-22/h2-9,18-19,21-22H,10-17,30H2,1H3,(H2,32,33,34,35).
What are the key properties of [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 525.66 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(4-aminocyclohexyl)amino]-9-phenylpurin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 24762174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).