4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine

C15H21N5S — CID 167097568

IUPAC4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCCSN1CCC12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C15H21N5S/c1-2-9-21-20-8-5-15(20)4-7-19(10-15)14-12-3-6-16-13(12)17-11-18-14/h3,6,11H,2,4-5,7-10H2,1H3,(H,16,17,18)
InChIKeyPMSFYBCWMNDBMZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.67
Rot. Bonds4

About 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine

4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 167097568) has the molecular formula C15H21N5S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID167097568
Molecular FormulaC15H21N5S
Molecular Weight303.43 g/mol
Exact Mass303.15
IUPAC Name4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCCSN1CCC12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C15H21N5S/c1-2-9-21-20-8-5-15(20)4-7-19(10-15)14-12-3-6-16-13(12)17-11-18-14/h3,6,11H,2,4-5,7-10H2,1H3,(H,16,17,18)
InChIKeyPMSFYBCWMNDBMZ-UHFFFAOYSA-N
XLogP2.67
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-(3-ethyl-3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 139004861
1-methyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane
CID 90265129
4-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 58293282
(5S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[4.5]decane
CID 129267667
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699
methyl 4-oxo-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]butanoate
CID 58293368
4-[4-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167866922
4-(2,7-diazaspiro[4.4]nonan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
CID 141448659
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]ethanone
CID 58293327
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
4-(2,5-diazaspiro[3.4]octan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 141448679

Frequently Asked Questions

What is the IUPAC name of 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 167097568) is 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine is CCCSN1CCC12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is PMSFYBCWMNDBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-2-9-21-20-8-5-15(20)4-7-19(10-15)14-12-3-6-16-13(12)17-11-18-14/h3,6,11H,2,4-5,7-10H2,1H3,(H,16,17,18).
What are the key properties of 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 303.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propylsulfanyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167097568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).