ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol

C26H35N7O — CID 143811163

IUPACethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC.CCn1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC(CO)C(C)C)nc21
InChIInChI=1S/C24H29N7O.C2H6/c1-4-31-15-27-21-22(29-24(30-23(21)31)28-20(14-32)16(2)3)26-13-17-8-10-18(11-9-17)19-7-5-6-12-25-19;1-2/h5-12,15-16,20,32H,4,13-14H2,1-3H3,(H2,26,28,29,30);1-2H3
InChIKeyPTRIOVHAPPBDCV-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.98
Rot. Bonds9

About ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol

ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 143811163) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Nameethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID143811163
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Nameethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC.CCn1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC(CO)C(C)C)nc21
InChIInChI=1S/C24H29N7O.C2H6/c1-4-31-15-27-21-22(29-24(30-23(21)31)28-20(14-32)16(2)3)26-13-17-8-10-18(11-9-17)19-7-5-6-12-25-19;1-2/h5-12,15-16,20,32H,4,13-14H2,1-3H3,(H2,26,28,29,30);1-2H3
InChIKeyPTRIOVHAPPBDCV-UHFFFAOYSA-N
XLogP4.98
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304
1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 118590041
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
CID 78323721
2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002602
(2R)-2-[[7-(benzylamino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 10405054
2-[[8-propan-2-yl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
CID 67135661
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
2-chloro-9-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine;2-chloro-N-[(4-pyridin-2-ylphenyl)methyl]-7H-purin-6-amine;2,6-dichloro-7H-purine;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,3-diol
CID 157457176
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
CID 46912952

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol (CID 143811163) is ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol is CC.CCn1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC(CO)C(C)C)nc21.
What is the InChIKey of ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is PTRIOVHAPPBDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O.C2H6/c1-4-31-15-27-21-22(29-24(30-23(21)31)28-20(14-32)16(2)3)26-13-17-8-10-18(11-9-17)19-7-5-6-12-25-19;1-2/h5-12,15-16,20,32H,4,13-14H2,1-3H3,(H2,26,28,29,30);1-2H3.
What are the key properties of ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol?
ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 461.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 143811163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).