(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C24H26N6O2 — CID 155173207

IUPAC(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCC(NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C24H26N6O2/c1-15(20(31)17-4-2-16(12-25)3-5-17)29-23(32)19-7-11-30(13-24(19)8-9-24)22-18-6-10-26-21(18)27-14-28-22/h2-6,10,14-15,19-20,31H,7-9,11,13H2,1H3,(H,29,32)(H,26,27,28)/t15?,19-,20?/m1/s1
InChIKeyHMXBTXMYJLIBLR-KHPNHKCMSA-N
MW430.51 g/mol
LogP2.67
Rot. Bonds5

About (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 155173207) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID155173207
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCC(NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C24H26N6O2/c1-15(20(31)17-4-2-16(12-25)3-5-17)29-23(32)19-7-11-30(13-24(19)8-9-24)22-18-6-10-26-21(18)27-14-28-22/h2-6,10,14-15,19-20,31H,7-9,11,13H2,1H3,(H,29,32)(H,26,27,28)/t15?,19-,20?/m1/s1
InChIKeyHMXBTXMYJLIBLR-KHPNHKCMSA-N
XLogP2.67
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(4-cyano-2-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 153308856
(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-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135302978
(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
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
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-(2-hydroxy-2-phenylethyl)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173085
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
N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860
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
(3,3-difluorocyclobutyl)methyl (8S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylate
CID 135303044

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 155173207) is (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is CC(NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)C(O)c1ccc(C#N)cc1.
What is the InChIKey of (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is HMXBTXMYJLIBLR-KHPNHKCMSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-15(20(31)17-4-2-16(12-25)3-5-17)29-23(32)19-7-11-30(13-24(19)8-9-24)22-18-6-10-26-21(18)27-14-28-22/h2-6,10,14-15,19-20,31H,7-9,11,13H2,1H3,(H,29,32)(H,26,27,28)/t15?,19-,20?/m1/s1.
What are the key properties of (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 155173207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).