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

C32H34N10O3 — CID 139534982

IUPAC3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H34N10O3/c1-44-31-36-17-24(18-37-31)22-7-12-28(34-15-22)42(32(43)38-14-21-5-3-2-4-6-21)27-10-8-25(9-11-27)40-30-35-16-23(13-33)29(41-30)39-26-19-45-20-26/h2-7,12,15-18,25-27H,8-11,14,19-20H2,1H3,(H,38,43)(H2,35,39,40,41)
InChIKeyGBJYWNZPUMBTJL-UHFFFAOYSA-N
MW606.69 g/mol
LogP4.16
Rot. Bonds10

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

3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (PubChem CID 139534982) has the molecular formula C32H34N10O3 and a molecular weight of 606.69 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
PubChem CID139534982
Molecular FormulaC32H34N10O3
Molecular Weight606.69 g/mol
Exact Mass606.28
IUPAC Name3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H34N10O3/c1-44-31-36-17-24(18-37-31)22-7-12-28(34-15-22)42(32(43)38-14-21-5-3-2-4-6-21)27-10-8-25(9-11-27)40-30-35-16-23(13-33)29(41-30)39-26-19-45-20-26/h2-7,12,15-18,25-27H,8-11,14,19-20H2,1H3,(H,38,43)(H2,35,39,40,41)
InChIKeyGBJYWNZPUMBTJL-UHFFFAOYSA-N
XLogP4.16
TPSA163.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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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-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (CID 139534982) is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is COc1ncc(-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-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The InChIKey is GBJYWNZPUMBTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N10O3/c1-44-31-36-17-24(18-37-31)22-7-12-28(34-15-22)42(32(43)38-14-21-5-3-2-4-6-21)27-10-8-25(9-11-27)40-30-35-16-23(13-33)29(41-30)39-26-19-45-20-26/h2-7,12,15-18,25-27H,8-11,14,19-20H2,1H3,(H,38,43)(H2,35,39,40,41).
What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea has a molecular weight of 606.69 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is sourced from PubChem (CID 139534982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).