1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea

C17H20N6O2S — CID 169086862

IUPAC1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea
SMILESCNC(=O)Nc1cc(Nc2cc3c(s2)C(=O)NC32CCCCC2)ncn1
InChIInChI=1S/C17H20N6O2S/c1-18-16(25)22-12-8-11(19-9-20-12)21-13-7-10-14(26-13)15(24)23-17(10)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,23,24)(H3,18,19,20,21,22,25)
InChIKeyHZXZPKBEGKDIRD-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.94
Rot. Bonds3

About 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea

1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea (PubChem CID 169086862) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea
PubChem CID169086862
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea
SMILESCNC(=O)Nc1cc(Nc2cc3c(s2)C(=O)NC32CCCCC2)ncn1
InChIInChI=1S/C17H20N6O2S/c1-18-16(25)22-12-8-11(19-9-20-12)21-13-7-10-14(26-13)15(24)23-17(10)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,23,24)(H3,18,19,20,21,22,25)
InChIKeyHZXZPKBEGKDIRD-UHFFFAOYSA-N
XLogP2.94
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea with MolForge

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Related Compounds

2-[(6-aminopyrimidin-4-yl)amino]spiro[5H-thieno[2,3-c]pyrrole-4,4'-piperidine]-6-one
CID 169086924
2-[[7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one
CID 169086865
2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one
CID 169086912
N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071779
4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
CID 129071350
N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071754
N-[5-methoxy-6-[(4-methyl-5-oxospiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071337
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one
CID 129071309
1-(4,5-dimethyl-2-pyridinyl)-3-methylurea
CID 177139787
2-[(6-aminopyrimidin-4-yl)amino]spiro[5H-imidazo[5,1-e]pyrazole-6,1'-cyclohexane]-4-one
CID 169086803
N-[5-chloro-6-[(4-methyl-5-oxospiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071436
2-bromospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-6-one
CID 169086907

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea?
The IUPAC name of 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea (CID 169086862) is 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea is CNC(=O)Nc1cc(Nc2cc3c(s2)C(=O)NC32CCCCC2)ncn1.
What is the InChIKey of 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea?
The InChIKey is HZXZPKBEGKDIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-18-16(25)22-12-8-11(19-9-20-12)21-13-7-10-14(26-13)15(24)23-17(10)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,23,24)(H3,18,19,20,21,22,25).
What are the key properties of 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea?
1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea has a molecular weight of 372.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[(6-oxospiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 169086862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).