1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea

C16H19N7O2S — CID 163874919

IUPAC1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea
SMILESCNC(=O)Nc1cc(Nc2nc3c(s2)C(=O)NC32CCCCC2)ncn1
InChIInChI=1S/C16H19N7O2S/c1-17-14(25)20-9-7-10(19-8-18-9)21-15-22-12-11(26-15)13(24)23-16(12)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H,23,24)(H3,17,18,19,20,21,22,25)
InChIKeyPOAZHDPCSIADNI-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.33
Rot. Bonds3

About 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea

1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea (PubChem CID 163874919) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea
PubChem CID163874919
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea
SMILESCNC(=O)Nc1cc(Nc2nc3c(s2)C(=O)NC32CCCCC2)ncn1
InChIInChI=1S/C16H19N7O2S/c1-17-14(25)20-9-7-10(19-8-18-9)21-15-22-12-11(26-15)13(24)23-16(12)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H,23,24)(H3,17,18,19,20,21,22,25)
InChIKeyPOAZHDPCSIADNI-UHFFFAOYSA-N
XLogP2.33
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea?
The IUPAC name of 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea (CID 163874919) is 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea is CNC(=O)Nc1cc(Nc2nc3c(s2)C(=O)NC32CCCCC2)ncn1.
What is the InChIKey of 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea?
The InChIKey is POAZHDPCSIADNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-17-14(25)20-9-7-10(19-8-18-9)21-15-22-12-11(26-15)13(24)23-16(12)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H,23,24)(H3,17,18,19,20,21,22,25).
What are the key properties of 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea?
1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea has a molecular weight of 373.44 g/mol, XLogP of 2.33, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-[(6-oxospiro[5H-pyrrolo[3,4-d][1,3]thiazole-4,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 163874919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).