3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C31H34N10O2 — CID 153347676

IUPAC3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C31H34N10O2/c1-40-18-24(17-36-40)22-7-12-28(33-15-22)41(31(42)35-14-21-5-3-2-4-6-21)27-10-8-25(9-11-27)38-30-34-16-23(13-32)29(39-30)37-26-19-43-20-26/h2-7,12,15-18,25-27H,8-11,14,19-20H2,1H3,(H,35,42)(H2,34,37,38,39)
InChIKeyNTWXLJGAIJUSJQ-UHFFFAOYSA-N
MW578.68 g/mol
LogP4.09
Rot. Bonds9

About 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 153347676) has the molecular formula C31H34N10O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
PubChem CID153347676
Molecular FormulaC31H34N10O2
Molecular Weight578.68 g/mol
Exact Mass578.29
IUPAC Name3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C31H34N10O2/c1-40-18-24(17-36-40)22-7-12-28(33-15-22)41(31(42)35-14-21-5-3-2-4-6-21)27-10-8-25(9-11-27)38-30-34-16-23(13-32)29(39-30)37-26-19-43-20-26/h2-7,12,15-18,25-27H,8-11,14,19-20H2,1H3,(H,35,42)(H2,34,37,38,39)
InChIKeyNTWXLJGAIJUSJQ-UHFFFAOYSA-N
XLogP4.09
TPSA145.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 13
CID 44233160
1-methyl-3-(4-(4-morpholino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44232918
Pyrazolo pyrimidine, 14
CID 44233161
Pyrazolo pyrimidine, 16
CID 44233163
Pyrazolo pyrimidine, 17
CID 44233164
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-ethylurea
CID 25197240
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[2-(morpholin-4-yl)pyridin-4-yl]pyrimidin-4-yl]acetamide
CID 25138085
US10954216, Example 15
CID 142395452
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-isopropylurea
CID 25195571
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-(2-methoxyethyl)urea
CID 25195789
3-Benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methylpyrazol-4-yl)phenyl]urea
CID 145950134

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 153347676) is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1.
What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The InChIKey is NTWXLJGAIJUSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O2/c1-40-18-24(17-36-40)22-7-12-28(33-15-22)41(31(42)35-14-21-5-3-2-4-6-21)27-10-8-25(9-11-27)38-30-34-16-23(13-32)29(39-30)37-26-19-43-20-26/h2-7,12,15-18,25-27H,8-11,14,19-20H2,1H3,(H,35,42)(H2,34,37,38,39).
What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 578.68 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 153347676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).