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

C29H33F2N9O — CID 162490832

About 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea (PubChem CID 162490832) has the molecular formula C29H33F2N9O and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
• PubChem CID: 162490832
• Molecular Formula: C29H33F2N9O
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.28
• IUPAC Name: 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
• SMILES: N#Cc1ccc2c(c1)CC(NC(=O)NC1CCC(NCc3nccc(Nc4cc(C5CC(F)(F)C5)[nH]n4)n3)CC1)C2
• InChI: InChI=1S/C29H33F2N9O/c30-29(31)13-20(14-29)24-12-26(40-39-24)37-25-7-8-33-27(38-25)16-34-21-3-5-22(6-4-21)35-28(41)36-23-10-18-2-1-17(15-32)9-19(18)11-23/h1-2,7-9,12,20-23,34H,3-6,10-11,13-14,16H2,(H2,35,36,41)(H2,33,37,38,39,40)
• InChIKey: IBOWQTFCBDRBJY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 143.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.20
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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea (CID 162490832) is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea is N#Cc1ccc2c(c1)CC(NC(=O)NC1CCC(NCc3nccc(Nc4cc(C5CC(F)(F)C5)[nH]n4)n3)CC1)C2.

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

The InChIKey is IBOWQTFCBDRBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N9O/c30-29(31)13-20(14-29)24-12-26(40-39-24)37-25-7-8-33-27(38-25)16-34-21-3-5-22(6-4-21)35-28(41)36-23-10-18-2-1-17(15-32)9-19(18)11-23/h1-2,7-9,12,20-23,34H,3-6,10-11,13-14,16H2,(H2,35,36,41)(H2,33,37,38,39,40).

What are the key properties of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea has a molecular weight of 561.64 g/mol, XLogP of 4.20, 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-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea is sourced from PubChem (CID 162490832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).