1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea

C29H35N9O — CID 162490722

About 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea

1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea (PubChem CID 162490722) has the molecular formula C29H35N9O and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
• PubChem CID: 162490722
• Molecular Formula: C29H35N9O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.30
• IUPAC Name: 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
• SMILES: N#Cc1ccc2c(c1)CC(NC(=O)NC1CCC(NCc3nccc(Nc4cc(C5CCC5)[nH]n4)n3)CC1)C2
• InChI: InChI=1S/C29H35N9O/c30-16-18-4-5-20-13-24(14-21(20)12-18)34-29(39)33-23-8-6-22(7-9-23)32-17-28-31-11-10-26(36-28)35-27-15-25(37-38-27)19-2-1-3-19/h4-5,10-12,15,19,22-24,32H,1-3,6-9,13-14,17H2,(H2,33,34,39)(H2,31,35,36,37,38)
• InChIKey: UDFXSFLRTCYGFS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 143.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea?

The IUPAC name of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea (CID 162490722) is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea.

What is the SMILES notation for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea?

The canonical SMILES for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea is N#Cc1ccc2c(c1)CC(NC(=O)NC1CCC(NCc3nccc(Nc4cc(C5CCC5)[nH]n4)n3)CC1)C2.

What is the InChIKey of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea?

The InChIKey is UDFXSFLRTCYGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c30-16-18-4-5-20-13-24(14-21(20)12-18)34-29(39)33-23-8-6-22(7-9-23)32-17-28-31-11-10-26(36-28)35-27-15-25(37-38-27)19-2-1-3-19/h4-5,10-12,15,19,22-24,32H,1-3,6-9,13-14,17H2,(H2,33,34,39)(H2,31,35,36,37,38).

What are the key properties of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea?

1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea has a molecular weight of 525.66 g/mol, XLogP of 3.95, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea is sourced from PubChem (CID 162490722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).