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

C27H22F2N6O2 — CID 118962590

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

3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol (PubChem CID 118962590) has the molecular formula C27H22F2N6O2 and a molecular weight of 500.51 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol
• PubChem CID: 118962590
• Molecular Formula: C27H22F2N6O2
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.18
• IUPAC Name: 3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol
• SMILES: COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc2c1CCC2
• InChI: InChI=1S/C27H22F2N6O2/c1-37-24-13-30-10-9-22(24)32-26-16-6-4-7-21(16)31-27(33-26)25-17-5-2-3-8-23(17)35(34-25)14-18-19(28)11-15(36)12-20(18)29/h2-3,5,8-13,36H,4,6-7,14H2,1H3,(H,30,31,32,33)
• InChIKey: YNIZOTBOMBUSMS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol (CID 118962590) is 3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol.

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

The canonical SMILES for 3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol is COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc2c1CCC2.

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

The InChIKey is YNIZOTBOMBUSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O2/c1-37-24-13-30-10-9-22(24)32-26-16-6-4-7-21(16)31-27(33-26)25-17-5-2-3-8-23(17)35(34-25)14-18-19(28)11-15(36)12-20(18)29/h2-3,5,8-13,36H,4,6-7,14H2,1H3,(H,30,31,32,33).

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

3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol has a molecular weight of 500.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol is sourced from PubChem (CID 118962590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).