(1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone

C21H25N5OS — CID 131679286

IUPAC(1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone
SMILESCn1ccc(C(=O)N2CCCC23CCCN(c2ncnc4ccsc24)CC3)c1
InChIInChI=1S/C21H25N5OS/c1-24-11-4-16(14-24)20(27)26-10-3-7-21(26)6-2-9-25(12-8-21)19-18-17(5-13-28-18)22-15-23-19/h4-5,11,13-15H,2-3,6-10,12H2,1H3
InChIKeyJFMIKUKSKKVBLJ-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.70
Rot. Bonds2

About (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone

(1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone (PubChem CID 131679286) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone.

Molecular Properties

Compound Name(1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone
PubChem CID131679286
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name(1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone
SMILESCn1ccc(C(=O)N2CCCC23CCCN(c2ncnc4ccsc24)CC3)c1
InChIInChI=1S/C21H25N5OS/c1-24-11-4-16(14-24)20(27)26-10-3-7-21(26)6-2-9-25(12-8-21)19-18-17(5-13-28-18)22-15-23-19/h4-5,11,13-15H,2-3,6-10,12H2,1H3
InChIKeyJFMIKUKSKKVBLJ-UHFFFAOYSA-N
XLogP3.70
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-8-thieno[3,2-d]pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-1-one
CID 136536885
4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
CID 56872373
4-[4-(oxolan-2-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine
CID 136534406
3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63147377
1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
(6S)-1,10-dimethyl-4-thieno[3,2-d]pyrimidin-4-yl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97201141
(3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 139003793
4-[9-(5-methylpyrimidin-4-yl)-1,9-diazaspiro[4.6]undecane-1-carbonyl]benzonitrile
CID 131682503
2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one
CID 110873231
N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003
4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine
CID 86773022
4-(benzimidazol-1-yl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
CID 70714870

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone?
The IUPAC name of (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone (CID 131679286) is (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone.
What is the SMILES notation for (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone?
The canonical SMILES for (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone is Cn1ccc(C(=O)N2CCCC23CCCN(c2ncnc4ccsc24)CC3)c1.
What is the InChIKey of (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone?
The InChIKey is JFMIKUKSKKVBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-24-11-4-16(14-24)20(27)26-10-3-7-21(26)6-2-9-25(12-8-21)19-18-17(5-13-28-18)22-15-23-19/h4-5,11,13-15H,2-3,6-10,12H2,1H3.
What are the key properties of (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone?
(1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone has a molecular weight of 395.53 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone is sourced from PubChem (CID 131679286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).