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-methoxyethanone

C34H44FN9O3 — CID 118140410

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-methoxyethanone
SMILESCOCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN(C)C)cc4)CC3)c2F)C1
InChIInChI=1S/C34H44FN9O3/c1-40(2)19-20-47-27-11-9-25(10-12-27)22-41-15-17-42(18-16-41)34-31(35)33(37-26-7-6-13-43(23-26)30(45)24-46-3)38-32(39-34)28-21-36-44-14-5-4-8-29(28)44/h4-5,8-12,14,21,26H,6-7,13,15-20,22-24H2,1-3H3,(H,37,38,39)/t26-/m1/s1
InChIKeyNKWUJAFCEAYZSD-AREMUKBSSA-N
MW645.78 g/mol
LogP3.24
Rot. Bonds12

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-methoxyethanone

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-methoxyethanone (PubChem CID 118140410) has the molecular formula C34H44FN9O3 and a molecular weight of 645.78 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-methoxyethanone.

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-methoxyethanone
PubChem CID118140410
Molecular FormulaC34H44FN9O3
Molecular Weight645.78 g/mol
Exact Mass645.36
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-methoxyethanone
SMILESCOCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN(C)C)cc4)CC3)c2F)C1
InChIInChI=1S/C34H44FN9O3/c1-40(2)19-20-47-27-11-9-25(10-12-27)22-41-15-17-42(18-16-41)34-31(35)33(37-26-7-6-13-43(23-26)30(45)24-46-3)38-32(39-34)28-21-36-44-14-5-4-8-29(28)44/h4-5,8-12,14,21,26H,6-7,13,15-20,22-24H2,1-3H3,(H,37,38,39)/t26-/m1/s1
InChIKeyNKWUJAFCEAYZSD-AREMUKBSSA-N
XLogP3.24
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-methoxyethanone 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-methoxyethanone?
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-methoxyethanone (CID 118140410) 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-methoxyethanone.
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-methoxyethanone?
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-methoxyethanone is COCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN(C)C)cc4)CC3)c2F)C1.
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-methoxyethanone?
The InChIKey is NKWUJAFCEAYZSD-AREMUKBSSA-N. The full InChI is InChI=1S/C34H44FN9O3/c1-40(2)19-20-47-27-11-9-25(10-12-27)22-41-15-17-42(18-16-41)34-31(35)33(37-26-7-6-13-43(23-26)30(45)24-46-3)38-32(39-34)28-21-36-44-14-5-4-8-29(28)44/h4-5,8-12,14,21,26H,6-7,13,15-20,22-24H2,1-3H3,(H,37,38,39)/t26-/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-methoxyethanone?
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-methoxyethanone has a molecular weight of 645.78 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 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-methoxyethanone is sourced from PubChem (CID 118140410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).