(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide

C44H57ClN12O7 — CID 163580639

About (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide

(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 163580639) has the molecular formula C44H57ClN12O7 and a molecular weight of 901.47 g/mol. Its IUPAC name is (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 163580639
• Molecular Formula: C44H57ClN12O7
• Molecular Weight: 901.47 g/mol
• Exact Mass: 900.42
• IUPAC Name: (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide
• SMILES: Cc1nc(NC2CC3CCC2C3)c2ncn([C@@H]3C4C[C@@]4(C(=O)NCCO)C(O)[C@H]3O)c2n1.O=C(NC1CC1)[C@@]12CC1[C@@H](n1cnc3c(NC4CC5CCC4C5)nc(Cl)nc31)[C@H](O)C2O
• InChI: InChI=1S/C22H27ClN6O3.C22H30N6O4/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11;1-10-25-19(27-14-7-11-2-3-12(14)6-11)15-20(26-10)28(9-24-15)16-13-8-22(13,18(31)17(16)30)21(32)23-4-5-29/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28);9,11-14,16-18,29-31H,2-8H2,1H3,(H,23,32)(H,25,26,27)/t9?,10?,12?,13?,15-,16+,17?,22+;11?,12?,13?,14?,16-,17+,18?,22+/m11/s1
• InChIKey: GHGLRNXPEMSCDW-PXYPRQPFSA-N
• XLogP: 1.77
• TPSA: 270.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.47
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide (CID 163580639) is (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide is Cc1nc(NC2CC3CCC2C3)c2ncn([C@@H]3C4C[C@@]4(C(=O)NCCO)C(O)[C@H]3O)c2n1.O=C(NC1CC1)[C@@]12CC1[C@@H](n1cnc3c(NC4CC5CCC4C5)nc(Cl)nc31)[C@H](O)C2O.

What is the InChIKey of (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is GHGLRNXPEMSCDW-PXYPRQPFSA-N. The full InChI is InChI=1S/C22H27ClN6O3.C22H30N6O4/c23-21-27-18(26-13-6-9-1-2-10(13)5-9)14-19(28-21)29(8-24-14)15-12-7-22(12,17(31)16(15)30)20(32)25-11-3-4-11;1-10-25-19(27-14-7-11-2-3-12(14)6-11)15-20(26-10)28(9-24-15)16-13-8-22(13,18(31)17(16)30)21(32)23-4-5-29/h8-13,15-17,30-31H,1-7H2,(H,25,32)(H,26,27,28);9,11-14,16-18,29-31H,2-8H2,1H3,(H,23,32)(H,25,26,27)/t9?,10?,12?,13?,15-,16+,17?,22+;11?,12?,13?,14?,16-,17+,18?,22+/m11/s1.

What are the key properties of (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide?

(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 901.47 g/mol, XLogP of 1.77, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-N-cyclopropyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide;(1S,3S,4R)-4-[6-(2-bicyclo[2.2.1]heptanylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 163580639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).