2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol

C43H50ClN11O — CID 159770300

IUPAC2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol
SMILESClc1nc(Nc2ccc3c(c2)CCC3)c2ncn(C3CCCC3)c2n1.OC1CCCN(c2nc(Nc3ccc4c(c3)CCC4)c3ncn(C4CCCC4)c3n2)C1
InChIInChI=1S/C24H30N6O.C19H20ClN5/c31-20-9-4-12-29(14-20)24-27-22(26-18-11-10-16-5-3-6-17(16)13-18)21-23(28-24)30(15-25-21)19-7-1-2-8-19;20-19-23-17(22-14-9-8-12-4-3-5-13(12)10-14)16-18(24-19)25(11-21-16)15-6-1-2-7-15/h10-11,13,15,19-20,31H,1-9,12,14H2,(H,26,27,28);8-11,15H,1-7H2,(H,22,23,24)
InChIKeyNGAIZRIVHFWYAN-UHFFFAOYSA-N
MW772.40 g/mol
LogP8.96
Rot. Bonds7

About 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol

2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol (PubChem CID 159770300) has the molecular formula C43H50ClN11O and a molecular weight of 772.40 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol
PubChem CID159770300
Molecular FormulaC43H50ClN11O
Molecular Weight772.40 g/mol
Exact Mass771.39
IUPAC Name2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol
SMILESClc1nc(Nc2ccc3c(c2)CCC3)c2ncn(C3CCCC3)c2n1.OC1CCCN(c2nc(Nc3ccc4c(c3)CCC4)c3ncn(C4CCCC4)c3n2)C1
InChIInChI=1S/C24H30N6O.C19H20ClN5/c31-20-9-4-12-29(14-20)24-27-22(26-18-11-10-16-5-3-6-17(16)13-18)21-23(28-24)30(15-25-21)19-7-1-2-8-19;20-19-23-17(22-14-9-8-12-4-3-5-13(12)10-14)16-18(24-19)25(11-21-16)15-6-1-2-7-15/h10-11,13,15,19-20,31H,1-9,12,14H2,(H,26,27,28);8-11,15H,1-7H2,(H,22,23,24)
InChIKeyNGAIZRIVHFWYAN-UHFFFAOYSA-N
XLogP8.96
TPSA134.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.40
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol?
The IUPAC name of 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol (CID 159770300) is 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol.
What is the SMILES notation for 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol?
The canonical SMILES for 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol is Clc1nc(Nc2ccc3c(c2)CCC3)c2ncn(C3CCCC3)c2n1.OC1CCCN(c2nc(Nc3ccc4c(c3)CCC4)c3ncn(C4CCCC4)c3n2)C1.
What is the InChIKey of 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol?
The InChIKey is NGAIZRIVHFWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.C19H20ClN5/c31-20-9-4-12-29(14-20)24-27-22(26-18-11-10-16-5-3-6-17(16)13-18)21-23(28-24)30(15-25-21)19-7-1-2-8-19;20-19-23-17(22-14-9-8-12-4-3-5-13(12)10-14)16-18(24-19)25(11-21-16)15-6-1-2-7-15/h10-11,13,15,19-20,31H,1-9,12,14H2,(H,26,27,28);8-11,15H,1-7H2,(H,22,23,24).
What are the key properties of 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol?
2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol has a molecular weight of 772.40 g/mol, XLogP of 8.96, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-cyclopentyl-N-(2,3-dihydro-1H-inden-5-yl)purin-6-amine;1-[9-cyclopentyl-6-(2,3-dihydro-1H-inden-5-ylamino)purin-2-yl]piperidin-3-ol is sourced from PubChem (CID 159770300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).