(1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

C27H30N8O3 — CID 170317222

IUPAC(1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
SMILESCCNC(=O)[C@@]12C[C@@H]1C(n1cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(C)c4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C27H30N8O3/c1-4-29-26(38)27-9-18(27)20(21(36)22(27)37)35-13-32-19-24(31-12-17-8-14(2)5-6-30-17)33-23(34-25(19)35)16-7-15(3)10-28-11-16/h5-8,10-11,13,18,20-22,36-37H,4,9,12H2,1-3H3,(H,29,38)(H,31,33,34)/t18-,20?,21+,22+,27+/m1/s1
InChIKeyGAQPMKZSPFFQBN-IJBVGUOKSA-N
MW514.59 g/mol
LogP1.93
Rot. Bonds7

About (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 170317222) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
PubChem CID170317222
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name(1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
SMILESCCNC(=O)[C@@]12C[C@@H]1C(n1cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(C)c4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C27H30N8O3/c1-4-29-26(38)27-9-18(27)20(21(36)22(27)37)35-13-32-19-24(31-12-17-8-14(2)5-6-30-17)33-23(34-25(19)35)16-7-15(3)10-28-11-16/h5-8,10-11,13,18,20-22,36-37H,4,9,12H2,1-3H3,(H,29,38)(H,31,33,34)/t18-,20?,21+,22+,27+/m1/s1
InChIKeyGAQPMKZSPFFQBN-IJBVGUOKSA-N
XLogP1.93
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

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Mrs5698
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(1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 9850648
(1S,2R,3S,4R,5S)-4-[2-[2-(4-aminophenyl)ethynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 57523214
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 57523625
(1S,2R,3S,4R,5S)-4-[2-[2-(2-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 57523627
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CID 57523628
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CID 57523653
(1S,2R,3S,4R,5S)-4-[2-[2-(2-chlorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 57523654
(1S,2R,3S,4R,5S)-4-[2-[2-(4-bromophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 57523657
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CID 57523714
(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-pent-1-ynylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 44449034

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 170317222) is (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CCNC(=O)[C@@]12C[C@@H]1C(n1cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(C)c4)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is GAQPMKZSPFFQBN-IJBVGUOKSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-4-29-26(38)27-9-18(27)20(21(36)22(27)37)35-13-32-19-24(31-12-17-8-14(2)5-6-30-17)33-23(34-25(19)35)16-7-15(3)10-28-11-16/h5-8,10-11,13,18,20-22,36-37H,4,9,12H2,1-3H3,(H,29,38)(H,31,33,34)/t18-,20?,21+,22+,27+/m1/s1.
What are the key properties of (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-N-ethyl-2,3-dihydroxy-4-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 170317222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).