9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide

C43H51N11O6 — CID 10190974

IUPAC9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C43H51N11O6/c1-4-44-39(55)34-33-35(60-43(2,3)59-33)41(58-34)54-26-49-32-36(48-25-30(27-13-7-5-8-14-27)28-15-9-6-10-16-28)51-37(52-38(32)54)40(56)46-21-22-47-42(57)50-29-18-23-53(24-19-29)31-17-11-12-20-45-31/h5-17,20,26,29-30,33-35,41H,4,18-19,21-25H2,1-3H3,(H,44,55)(H,46,56)(H2,47,50,57)(H,48,51,52)/t33-,34+,35-,41-/m1/s1
InChIKeyGGBDMBQBMDMLGX-XTCMURJCSA-N
MW817.95 g/mol
LogP3.72
Rot. Bonds14

About 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide

9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide (PubChem CID 10190974) has the molecular formula C43H51N11O6 and a molecular weight of 817.95 g/mol. Its IUPAC name is 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide.

Molecular Properties

Compound Name9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
PubChem CID10190974
Molecular FormulaC43H51N11O6
Molecular Weight817.95 g/mol
Exact Mass817.40
IUPAC Name9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C43H51N11O6/c1-4-44-39(55)34-33-35(60-43(2,3)59-33)41(58-34)54-26-49-32-36(48-25-30(27-13-7-5-8-14-27)28-15-9-6-10-16-28)51-37(52-38(32)54)40(56)46-21-22-47-42(57)50-29-18-23-53(24-19-29)31-17-11-12-20-45-31/h5-17,20,26,29-30,33-35,41H,4,18-19,21-25H2,1-3H3,(H,44,55)(H,46,56)(H2,47,50,57)(H,48,51,52)/t33-,34+,35-,41-/m1/s1
InChIKeyGGBDMBQBMDMLGX-XTCMURJCSA-N
XLogP3.72
TPSA198.78 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.95
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?
The IUPAC name of 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide (CID 10190974) is 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide.
What is the SMILES notation for 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?
The canonical SMILES for 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?
The InChIKey is GGBDMBQBMDMLGX-XTCMURJCSA-N. The full InChI is InChI=1S/C43H51N11O6/c1-4-44-39(55)34-33-35(60-43(2,3)59-33)41(58-34)54-26-49-32-36(48-25-30(27-13-7-5-8-14-27)28-15-9-6-10-16-28)51-37(52-38(32)54)40(56)46-21-22-47-42(57)50-29-18-23-53(24-19-29)31-17-11-12-20-45-31/h5-17,20,26,29-30,33-35,41H,4,18-19,21-25H2,1-3H3,(H,44,55)(H,46,56)(H2,47,50,57)(H,48,51,52)/t33-,34+,35-,41-/m1/s1.
What are the key properties of 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?
9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide has a molecular weight of 817.95 g/mol, XLogP of 3.72, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide is sourced from PubChem (CID 10190974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).