2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one

C24H27N7O — CID 130246608

IUPAC2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
SMILESO=C1CCCCC1n1cnc2c(NCC3=Nc4ccccc4C3)nc(N3CCCC3)nc21
InChIInChI=1S/C24H27N7O/c32-20-10-4-3-9-19(20)31-15-26-21-22(28-24(29-23(21)31)30-11-5-6-12-30)25-14-17-13-16-7-1-2-8-18(16)27-17/h1-2,7-8,15,19H,3-6,9-14H2,(H,25,28,29)
InChIKeyBKGBCZYVMOBXGL-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.85
Rot. Bonds5

About 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one

2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one (PubChem CID 130246608) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
PubChem CID130246608
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
SMILESO=C1CCCCC1n1cnc2c(NCC3=Nc4ccccc4C3)nc(N3CCCC3)nc21
InChIInChI=1S/C24H27N7O/c32-20-10-4-3-9-19(20)31-15-26-21-22(28-24(29-23(21)31)30-11-5-6-12-30)25-14-17-13-16-7-1-2-8-18(16)27-17/h1-2,7-8,15,19H,3-6,9-14H2,(H,25,28,29)
InChIKeyBKGBCZYVMOBXGL-UHFFFAOYSA-N
XLogP3.85
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130228790
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130246233
cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol
CID 130246446
2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol
CID 118590066
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
9-cyclopentyl-N-[[4-(furan-3-yl)phenyl]methyl]-2-morpholin-4-ylpurin-6-amine
CID 90333026
9-cyclohexyl-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 117084130
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155550218
9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine
CID 142201145
N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine
CID 10505733

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The IUPAC name of 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one (CID 130246608) is 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The canonical SMILES for 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one is O=C1CCCCC1n1cnc2c(NCC3=Nc4ccccc4C3)nc(N3CCCC3)nc21.
What is the InChIKey of 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The InChIKey is BKGBCZYVMOBXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c32-20-10-4-3-9-19(20)31-15-26-21-22(28-24(29-23(21)31)30-11-5-6-12-30)25-14-17-13-16-7-1-2-8-18(16)27-17/h1-2,7-8,15,19H,3-6,9-14H2,(H,25,28,29).
What are the key properties of 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one has a molecular weight of 429.53 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one is sourced from PubChem (CID 130246608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).