(2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one

C34H44FN9O3 — CID 118140592

About (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 118140592) has the molecular formula C34H44FN9O3 and a molecular weight of 645.78 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 118140592
• Molecular Formula: C34H44FN9O3
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.36
• IUPAC Name: (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: C[C@H](O)C(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN(C)C)cc4)CC3)c2F)C1
• InChI: InChI=1S/C34H44FN9O3/c1-24(45)34(46)43-13-6-7-26(23-43)37-32-30(35)33(39-31(38-32)28-21-36-44-14-5-4-8-29(28)44)42-17-15-41(16-18-42)22-25-9-11-27(12-10-25)47-20-19-40(2)3/h4-5,8-12,14,21,24,26,45H,6-7,13,15-20,22-23H2,1-3H3,(H,37,38,39)/t24-,26+/m0/s1
• InChIKey: ICMPWHCBGHFWSO-AZGAKELHSA-N
• XLogP: 2.98
• TPSA: 114.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one (CID 118140592) is (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN(C)C)cc4)CC3)c2F)C1.

What is the InChIKey of (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is ICMPWHCBGHFWSO-AZGAKELHSA-N. The full InChI is InChI=1S/C34H44FN9O3/c1-24(45)34(46)43-13-6-7-26(23-43)37-32-30(35)33(39-31(38-32)28-21-36-44-14-5-4-8-29(28)44)42-17-15-41(16-18-42)22-25-9-11-27(12-10-25)47-20-19-40(2)3/h4-5,8-12,14,21,24,26,45H,6-7,13,15-20,22-23H2,1-3H3,(H,37,38,39)/t24-,26+/m0/s1.

What are the key properties of (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one?

(2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 645.78 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 118140592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).