3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one

C27H30FN9O2 — CID 171398764

About 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one

3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (PubChem CID 171398764) has the molecular formula C27H30FN9O2 and a molecular weight of 531.60 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.

Molecular Properties

• Compound Name: 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
• PubChem CID: 171398764
• Molecular Formula: C27H30FN9O2
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
• SMILES: COc1nn(C)cc1Nc1nccc(-c2[nH]c3c(c2Nc2cccc(F)c2C)C(=O)NCC32CCCNC2)n1
• InChI: InChI=1S/C27H30FN9O2/c1-15-16(28)6-4-7-17(15)32-22-20-23(27(14-31-24(20)38)9-5-10-29-13-27)35-21(22)18-8-11-30-26(33-18)34-19-12-37(2)36-25(19)39-3/h4,6-8,11-12,29,32,35H,5,9-10,13-14H2,1-3H3,(H,31,38)(H,30,33,34)
• InChIKey: NVUJLNCTURKRMX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 133.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?

The IUPAC name of 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (CID 171398764) is 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.

What is the SMILES notation for 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?

The canonical SMILES for 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is COc1nn(C)cc1Nc1nccc(-c2[nH]c3c(c2Nc2cccc(F)c2C)C(=O)NCC32CCCNC2)n1.

What is the InChIKey of 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?

The InChIKey is NVUJLNCTURKRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O2/c1-15-16(28)6-4-7-17(15)32-22-20-23(27(14-31-24(20)38)9-5-10-29-13-27)35-21(22)18-8-11-30-26(33-18)34-19-12-37(2)36-25(19)39-3/h4,6-8,11-12,29,32,35H,5,9-10,13-14H2,1-3H3,(H,31,38)(H,30,33,34).

What are the key properties of 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?

3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one has a molecular weight of 531.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is sourced from PubChem (CID 171398764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).