N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate

C43H52N10O5 — CID 175823684

IUPACN-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate
SMILESO=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2.O=C(N[C@H](CO)C(=O)OC1CCCC1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H29N5O4.C21H23N5O/c28-11-17(21(30)31-14-3-1-2-4-14)26-20(29)16-6-10-27(12-22(16)7-8-22)19-15-5-9-23-18(15)24-13-25-19;27-20(23-12-15-4-2-1-3-5-15)17-7-11-26(13-21(17)8-9-21)19-16-6-10-22-18(16)24-14-25-19/h5,9,13-14,16-17,28H,1-4,6-8,10-12H2,(H,26,29)(H,23,24,25);1-6,10,14,17H,7-9,11-13H2,(H,23,27)(H,22,24,25)/t16-,17-;/m1./s1
InChIKeyVACDZSBACKGJTN-GBNZRNLASA-N
MW788.95 g/mol
LogP4.41
Rot. Bonds10

About N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate

N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate (PubChem CID 175823684) has the molecular formula C43H52N10O5 and a molecular weight of 788.95 g/mol. Its IUPAC name is N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate.

Molecular Properties

Compound NameN-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate
PubChem CID175823684
Molecular FormulaC43H52N10O5
Molecular Weight788.95 g/mol
Exact Mass788.41
IUPAC NameN-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate
SMILESO=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2.O=C(N[C@H](CO)C(=O)OC1CCCC1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H29N5O4.C21H23N5O/c28-11-17(21(30)31-14-3-1-2-4-14)26-20(29)16-6-10-27(12-22(16)7-8-22)19-15-5-9-23-18(15)24-13-25-19;27-20(23-12-15-4-2-1-3-5-15)17-7-11-26(13-21(17)8-9-21)19-16-6-10-22-18(16)24-14-25-19/h5,9,13-14,16-17,28H,1-4,6-8,10-12H2,(H,26,29)(H,23,24,25);1-6,10,14,17H,7-9,11-13H2,(H,23,27)(H,22,24,25)/t16-,17-;/m1./s1
InChIKeyVACDZSBACKGJTN-GBNZRNLASA-N
XLogP4.41
TPSA194.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoic acid
CID 135289864
N-(2-hydroxy-2-phenylethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173085
N-[(1S)-1-cyclobutyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308928
N-[(2R)-2-cyclopentyl-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308947
N-[(1R)-2-hydroxy-1-pyridin-2-ylethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308920
(8S)-N-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135302978
N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
N-[[3,3-bis[fluoro(hydroxy)methyl]cyclobutyl]methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289854
(8S)-N-[(2R)-3-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]methylamino]-2-hydroxy-3-oxopropyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 151280982
(8S)-N-[(1R)-1-(4-cyano-2-ethylphenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135302919
(8S)-N-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173172

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate?
The IUPAC name of N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate (CID 175823684) is N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate.
What is the SMILES notation for N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate?
The canonical SMILES for N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate is O=C(NCc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2.O=C(N[C@H](CO)C(=O)OC1CCCC1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate?
The InChIKey is VACDZSBACKGJTN-GBNZRNLASA-N. The full InChI is InChI=1S/C22H29N5O4.C21H23N5O/c28-11-17(21(30)31-14-3-1-2-4-14)26-20(29)16-6-10-27(12-22(16)7-8-22)19-15-5-9-23-18(15)24-13-25-19;27-20(23-12-15-4-2-1-3-5-15)17-7-11-26(13-21(17)8-9-21)19-16-6-10-22-18(16)24-14-25-19/h5,9,13-14,16-17,28H,1-4,6-8,10-12H2,(H,26,29)(H,23,24,25);1-6,10,14,17H,7-9,11-13H2,(H,23,27)(H,22,24,25)/t16-,17-;/m1./s1.
What are the key properties of N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate?
N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate has a molecular weight of 788.95 g/mol, XLogP of 4.41, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide;cyclopentyl (2R)-3-hydroxy-2-[[(8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl]amino]propanoate is sourced from PubChem (CID 175823684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).