(2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

C25H31FN10O2 — CID 162489231

About (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

(2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 162489231) has the molecular formula C25H31FN10O2 and a molecular weight of 522.59 g/mol. Its IUPAC name is (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 162489231
• Molecular Formula: C25H31FN10O2
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.26
• IUPAC Name: (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
• SMILES: COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](CF)N4CCN(C)CC4)nccc23)n1
• InChI: InChI=1S/C25H31FN10O2/c1-15-12-29-25(30-18-14-35(3)33-24(18)38-4)31-20(15)17-13-28-21-16(17)5-6-27-22(21)32-23(37)19(11-26)36-9-7-34(2)8-10-36/h5-6,12-14,19,28H,7-11H2,1-4H3,(H,27,32,37)(H,29,30,31)/t19-/m1/s1
• InChIKey: CWYRCBCATISOGH-LJQANCHMSA-N
• XLogP: 2.34
• TPSA: 129.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 162489231) is (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](CF)N4CCN(C)CC4)nccc23)n1.

What is the InChIKey of (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is CWYRCBCATISOGH-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31FN10O2/c1-15-12-29-25(30-18-14-35(3)33-24(18)38-4)31-20(15)17-13-28-21-16(17)5-6-27-22(21)32-23(37)19(11-26)36-9-7-34(2)8-10-36/h5-6,12-14,19,28H,7-11H2,1-4H3,(H,27,32,37)(H,29,30,31)/t19-/m1/s1.

What are the key properties of (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?

(2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 522.59 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 162489231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).