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

C25H29N9O — CID 154687364

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

1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea (PubChem CID 154687364) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea
• PubChem CID: 154687364
• Molecular Formula: C25H29N9O
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.25
• IUPAC Name: 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea
• SMILES: Cc1cc(Nc2ccnc(NC3CCC(NC(=O)NC4Cc5ccc(C#N)cc5C4)CC3)n2)n[nH]1
• InChI: InChI=1S/C25H29N9O/c1-15-10-23(34-33-15)31-22-8-9-27-24(32-22)28-19-4-6-20(7-5-19)29-25(35)30-21-12-17-3-2-16(14-26)11-18(17)13-21/h2-3,8-11,19-21H,4-7,12-13H2,1H3,(H2,29,30,35)(H3,27,28,31,32,33,34)
• InChIKey: UPHJMHMEROSIMT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 143.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	3.31
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-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea?

The IUPAC name of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea (CID 154687364) is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea.

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

The canonical SMILES for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea is Cc1cc(Nc2ccnc(NC3CCC(NC(=O)NC4Cc5ccc(C#N)cc5C4)CC3)n2)n[nH]1.

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

The InChIKey is UPHJMHMEROSIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O/c1-15-10-23(34-33-15)31-22-8-9-27-24(32-22)28-19-4-6-20(7-5-19)29-25(35)30-21-12-17-3-2-16(14-26)11-18(17)13-21/h2-3,8-11,19-21H,4-7,12-13H2,1H3,(H2,29,30,35)(H3,27,28,31,32,33,34).

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

1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea has a molecular weight of 471.57 g/mol, XLogP of 3.31, 6 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-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 154687364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).