1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea

C28H32F2IN9O — CID 154687311

About 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea

1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea (PubChem CID 154687311) has the molecular formula C28H32F2IN9O and a molecular weight of 675.53 g/mol. Its IUPAC name is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea.

Molecular Properties

• Compound Name: 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea
• PubChem CID: 154687311
• Molecular Formula: C28H32F2IN9O
• Molecular Weight: 675.53 g/mol
• Exact Mass: 675.17
• IUPAC Name: 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea
• SMILES: CN(c1nccc(Nc2cc(C3CC(F)(F)C3)[nH]n2)n1)I1CCC(NC(=O)NC2Cc3ccc(C#N)cc3C2)CC1
• InChI: InChI=1S/C28H32F2IN9O/c1-40(26-33-9-6-24(37-26)36-25-13-23(38-39-25)20-14-28(29,30)15-20)31-7-4-21(5-8-31)34-27(41)35-22-11-18-3-2-17(16-32)10-19(18)12-22/h2-3,6,9-10,13,20-22H,4-5,7-8,11-12,14-15H2,1H3,(H2,34,35,41)(H2,33,36,37,38,39)
• InChIKey: FYBIWJTYOCIQCZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 134.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.53
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea?

The IUPAC name of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea (CID 154687311) is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea.

What is the SMILES notation for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea?

The canonical SMILES for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea is CN(c1nccc(Nc2cc(C3CC(F)(F)C3)[nH]n2)n1)I1CCC(NC(=O)NC2Cc3ccc(C#N)cc3C2)CC1.

What is the InChIKey of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea?

The InChIKey is FYBIWJTYOCIQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2IN9O/c1-40(26-33-9-6-24(37-26)36-25-13-23(38-39-25)20-14-28(29,30)15-20)31-7-4-21(5-8-31)34-27(41)35-22-11-18-3-2-17(16-32)10-19(18)12-22/h2-3,6,9-10,13,20-22H,4-5,7-8,11-12,14-15H2,1H3,(H2,34,35,41)(H2,33,36,37,38,39).

What are the key properties of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea?

1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea has a molecular weight of 675.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 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-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea is sourced from PubChem (CID 154687311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).