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-hydroxyethanone

C33H42FN9O3 — CID 118140516

IUPAC1-[(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-hydroxyethanone
SMILESCN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)CC2)cc1
InChIInChI=1S/C33H42FN9O3/c1-39(2)18-19-46-26-10-8-24(9-11-26)21-40-14-16-41(17-15-40)33-30(34)32(36-25-6-5-12-42(22-25)29(45)23-44)37-31(38-33)27-20-35-43-13-4-3-7-28(27)43/h3-4,7-11,13,20,25,44H,5-6,12,14-19,21-23H2,1-2H3,(H,36,37,38)/t25-/m1/s1
InChIKeyLISVWQZCFTZTKM-RUZDIDTESA-N
MW631.76 g/mol
LogP2.59
Rot. Bonds11

About 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-hydroxyethanone

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-hydroxyethanone (PubChem CID 118140516) has the molecular formula C33H42FN9O3 and a molecular weight of 631.76 g/mol. Its IUPAC name is 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-hydroxyethanone.

Molecular Properties

Compound Name1-[(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-hydroxyethanone
PubChem CID118140516
Molecular FormulaC33H42FN9O3
Molecular Weight631.76 g/mol
Exact Mass631.34
IUPAC Name1-[(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-hydroxyethanone
SMILESCN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)CC2)cc1
InChIInChI=1S/C33H42FN9O3/c1-39(2)18-19-46-26-10-8-24(9-11-26)21-40-14-16-41(17-15-40)33-30(34)32(36-25-6-5-12-42(22-25)29(45)23-44)37-31(38-33)27-20-35-43-13-4-3-7-28(27)43/h3-4,7-11,13,20,25,44H,5-6,12,14-19,21-23H2,1-2H3,(H,36,37,38)/t25-/m1/s1
InChIKeyLISVWQZCFTZTKM-RUZDIDTESA-N
XLogP2.59
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-hydroxyethanone?
The IUPAC name of 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-hydroxyethanone (CID 118140516) is 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-hydroxyethanone.
What is the SMILES notation for 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-hydroxyethanone?
The canonical SMILES for 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-hydroxyethanone is CN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)CC2)cc1.
What is the InChIKey of 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-hydroxyethanone?
The InChIKey is LISVWQZCFTZTKM-RUZDIDTESA-N. The full InChI is InChI=1S/C33H42FN9O3/c1-39(2)18-19-46-26-10-8-24(9-11-26)21-40-14-16-41(17-15-40)33-30(34)32(36-25-6-5-12-42(22-25)29(45)23-44)37-31(38-33)27-20-35-43-13-4-3-7-28(27)43/h3-4,7-11,13,20,25,44H,5-6,12,14-19,21-23H2,1-2H3,(H,36,37,38)/t25-/m1/s1.
What are the key properties of 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-hydroxyethanone?
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-hydroxyethanone has a molecular weight of 631.76 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-hydroxyethanone is sourced from PubChem (CID 118140516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).