1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea

C23H32N8O2 — CID 130437525

IUPAC1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea
SMILESCC(=O)N1CCCN(c2ccc(N)c(N(C(=O)Nc3ccncn3)C3CCCCC3)n2)CC1
InChIInChI=1S/C23H32N8O2/c1-17(32)29-12-5-13-30(15-14-29)21-9-8-19(24)22(28-21)31(18-6-3-2-4-7-18)23(33)27-20-10-11-25-16-26-20/h8-11,16,18H,2-7,12-15,24H2,1H3,(H,25,26,27,33)
InChIKeyDIBHTSZHBPQLQA-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.88
Rot. Bonds4

About 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea

1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea (PubChem CID 130437525) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea.

Molecular Properties

Compound Name1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea
PubChem CID130437525
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea
SMILESCC(=O)N1CCCN(c2ccc(N)c(N(C(=O)Nc3ccncn3)C3CCCCC3)n2)CC1
InChIInChI=1S/C23H32N8O2/c1-17(32)29-12-5-13-30(15-14-29)21-9-8-19(24)22(28-21)31(18-6-3-2-4-7-18)23(33)27-20-10-11-25-16-26-20/h8-11,16,18H,2-7,12-15,24H2,1H3,(H,25,26,27,33)
InChIKeyDIBHTSZHBPQLQA-UHFFFAOYSA-N
XLogP2.88
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea with MolForge

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Related Compounds

1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55004594
6-(4-acetyl-1,4-diazepan-1-yl)-3-aminopyridine-2-carbonitrile
CID 103468030
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
1-[4-(5-amino-6-methyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 79020981
1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 80821422
1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 80900082
1-[4-[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871211
N-cyclohexyl-N-methyl-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108503873
1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 134254383
1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 79176493
N-pyrimidin-4-ylacetamide;hydrochloride
CID 126797028
1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea?
The IUPAC name of 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea (CID 130437525) is 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea.
What is the SMILES notation for 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea?
The canonical SMILES for 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea is CC(=O)N1CCCN(c2ccc(N)c(N(C(=O)Nc3ccncn3)C3CCCCC3)n2)CC1.
What is the InChIKey of 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea?
The InChIKey is DIBHTSZHBPQLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-17(32)29-12-5-13-30(15-14-29)21-9-8-19(24)22(28-21)31(18-6-3-2-4-7-18)23(33)27-20-10-11-25-16-26-20/h8-11,16,18H,2-7,12-15,24H2,1H3,(H,25,26,27,33).
What are the key properties of 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea?
1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea has a molecular weight of 452.56 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-acetyl-1,4-diazepan-1-yl)-3-amino-2-pyridinyl]-1-cyclohexyl-3-pyrimidin-4-ylurea is sourced from PubChem (CID 130437525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).