1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea

C36H48N8O2 — CID 21360612

IUPAC1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea
SMILESCC(C)N(CCNC(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn(C3CCCCO3)c2n1)C1CCCC1
InChIInChI=1S/C36H48N8O2/c1-26(2)43(29-17-9-10-18-29)21-20-37-36(45)39-24-31-41-34(33-35(42-31)44(25-40-33)32-19-11-12-22-46-32)38-23-30(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-8,13-16,25-26,29-30,32H,9-12,17-24H2,1-2H3,(H2,37,39,45)(H,38,41,42)
InChIKeyCALKPWNNPCRSML-UHFFFAOYSA-N
MW624.83 g/mol
LogP6.22
Rot. Bonds13

About 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea

1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea (PubChem CID 21360612) has the molecular formula C36H48N8O2 and a molecular weight of 624.83 g/mol. Its IUPAC name is 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea
PubChem CID21360612
Molecular FormulaC36H48N8O2
Molecular Weight624.83 g/mol
Exact Mass624.39
IUPAC Name1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea
SMILESCC(C)N(CCNC(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn(C3CCCCO3)c2n1)C1CCCC1
InChIInChI=1S/C36H48N8O2/c1-26(2)43(29-17-9-10-18-29)21-20-37-36(45)39-24-31-41-34(33-35(42-31)44(25-40-33)32-19-11-12-22-46-32)38-23-30(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-8,13-16,25-26,29-30,32H,9-12,17-24H2,1-2H3,(H2,37,39,45)(H,38,41,42)
InChIKeyCALKPWNNPCRSML-UHFFFAOYSA-N
XLogP6.22
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10233977
1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-[2-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea
CID 10233944
2-[cyclopentyl(propan-2-yl)amino]-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]ethanesulfonamide
CID 10190225
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 10304705
2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium
CID 142124340
CID 87932722
CID 87932722
6-N-benzyl-2-N,2-N-dimethyl-9-(oxan-2-yl)purine-2,6-diamine
CID 135367859
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
1-(1-benzylpyrrolidin-2-yl)-3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]urea
CID 69430839
1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 142104388
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea?
The IUPAC name of 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea (CID 21360612) is 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea.
What is the SMILES notation for 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea?
The canonical SMILES for 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea is CC(C)N(CCNC(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn(C3CCCCO3)c2n1)C1CCCC1.
What is the InChIKey of 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea?
The InChIKey is CALKPWNNPCRSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O2/c1-26(2)43(29-17-9-10-18-29)21-20-37-36(45)39-24-31-41-34(33-35(42-31)44(25-40-33)32-19-11-12-22-46-32)38-23-30(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-8,13-16,25-26,29-30,32H,9-12,17-24H2,1-2H3,(H2,37,39,45)(H,38,41,42).
What are the key properties of 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea?
1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea has a molecular weight of 624.83 g/mol, XLogP of 6.22, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea is sourced from PubChem (CID 21360612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).