N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide

C19H26N6S — CID 87191937

IUPACN-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C19H26N6S/c26-18(23-14-4-2-1-3-5-14)25-11-10-24(12-19(25)7-8-19)17-15-6-9-20-16(15)21-13-22-17/h6,9,13-14H,1-5,7-8,10-12H2,(H,23,26)(H,20,21,22)
InChIKeyOTFWHYAUGAUHMJ-UHFFFAOYSA-N
MW370.53 g/mol
LogP2.82
Rot. Bonds2

About N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide

N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide (PubChem CID 87191937) has the molecular formula C19H26N6S and a molecular weight of 370.53 g/mol. Its IUPAC name is N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide
PubChem CID87191937
Molecular FormulaC19H26N6S
Molecular Weight370.53 g/mol
Exact Mass370.19
IUPAC NameN-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C19H26N6S/c26-18(23-14-4-2-1-3-5-14)25-11-10-24(12-19(25)7-8-19)17-15-6-9-20-16(15)21-13-22-17/h6,9,13-14H,1-5,7-8,10-12H2,(H,23,26)(H,20,21,22)
InChIKeyOTFWHYAUGAUHMJ-UHFFFAOYSA-N
XLogP2.82
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 70808205
[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
2-(4-chlorophenoxy)-1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 121342032
1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
CID 57477363
(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123344595
(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955
2-cyclopentyl-1-[8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,8-diazaspiro[2.6]nonan-4-yl]ethanethione;4-[4-(4-methylphenyl)sulfonyl-4,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 87091523
5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
CID 57477383
3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile
CID 66888346
1-methyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane
CID 90265129
2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone
CID 58293327

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide?
The IUPAC name of N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide (CID 87191937) is N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide.
What is the SMILES notation for N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide?
The canonical SMILES for N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide is S=C(NC1CCCCC1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide?
The InChIKey is OTFWHYAUGAUHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S/c26-18(23-14-4-2-1-3-5-14)25-11-10-24(12-19(25)7-8-19)17-15-6-9-20-16(15)21-13-22-17/h6,9,13-14H,1-5,7-8,10-12H2,(H,23,26)(H,20,21,22).
What are the key properties of N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide?
N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide has a molecular weight of 370.53 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbothioamide is sourced from PubChem (CID 87191937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).