2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

C29H26F2N6O2 — CID 118962673

About 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol (PubChem CID 118962673) has the molecular formula C29H26F2N6O2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
• PubChem CID: 118962673
• Molecular Formula: C29H26F2N6O2
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
• SMILES: Cc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc2c1CCC2
• InChI: InChI=1S/C29H26F2N6O2/c1-17-15-32-10-9-24(17)33-28-19-6-4-7-25(19)34-29(35-28)27-20-5-2-3-8-26(20)37(36-27)16-21-22(30)13-18(14-23(21)31)39-12-11-38/h2-3,5,8-10,13-15,38H,4,6-7,11-12,16H2,1H3,(H,32,33,34,35)
• InChIKey: QKKXVWGCOKOVTI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?

The IUPAC name of 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol (CID 118962673) is 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol.

What is the SMILES notation for 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?

The canonical SMILES for 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol is Cc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc2c1CCC2.

What is the InChIKey of 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?

The InChIKey is QKKXVWGCOKOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O2/c1-17-15-32-10-9-24(17)33-28-19-6-4-7-25(19)34-29(35-28)27-20-5-2-3-8-26(20)37(36-27)16-21-22(30)13-18(14-23(21)31)39-12-11-38/h2-3,5,8-10,13-15,38H,4,6-7,11-12,16H2,1H3,(H,32,33,34,35).

What are the key properties of 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?

2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol has a molecular weight of 528.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 118962673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).