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

C40H50N10O2S2 — CID 87091523

IUPAC2-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
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.S=C(CC1CCCC1)N1CCCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C20H23N5O2S.C20H27N5S/c1-15-3-5-16(6-4-15)28(26,27)25-12-2-11-24(13-20(25)8-9-20)19-17-7-10-21-18(17)22-14-23-19;26-17(12-15-4-1-2-5-15)25-11-3-10-24(13-20(25)7-8-20)19-16-6-9-21-18(16)22-14-23-19/h3-7,10,14H,2,8-9,11-13H2,1H3,(H,21,22,23);6,9,14-15H,1-5,7-8,10-13H2,(H,21,22,23)
InChIKeyVXCZOOCFFQVGJP-UHFFFAOYSA-N
MW767.04 g/mol
LogP6.61
Rot. Bonds6

About 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

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 (PubChem CID 87091523) has the molecular formula C40H50N10O2S2 and a molecular weight of 767.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID87091523
Molecular FormulaC40H50N10O2S2
Molecular Weight767.04 g/mol
Exact Mass766.36
IUPAC Name2-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
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.S=C(CC1CCCC1)N1CCCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C20H23N5O2S.C20H27N5S/c1-15-3-5-16(6-4-15)28(26,27)25-12-2-11-24(13-20(25)8-9-20)19-17-7-10-21-18(17)22-14-23-19;26-17(12-15-4-1-2-5-15)25-11-3-10-24(13-20(25)7-8-20)19-16-6-9-21-18(16)22-14-23-19/h3-7,10,14H,2,8-9,11-13H2,1H3,(H,21,22,23);6,9,14-15H,1-5,7-8,10-13H2,(H,21,22,23)
InChIKeyVXCZOOCFFQVGJP-UHFFFAOYSA-N
XLogP6.61
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.04
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N2CCCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.S=C(CC1CCCC1)N1CCCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of 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?
The InChIKey is VXCZOOCFFQVGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S.C20H27N5S/c1-15-3-5-16(6-4-15)28(26,27)25-12-2-11-24(13-20(25)8-9-20)19-17-7-10-21-18(17)22-14-23-19;26-17(12-15-4-1-2-5-15)25-11-3-10-24(13-20(25)7-8-20)19-16-6-9-21-18(16)22-14-23-19/h3-7,10,14H,2,8-9,11-13H2,1H3,(H,21,22,23);6,9,14-15H,1-5,7-8,10-13H2,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 767.04 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87091523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).