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

C31H40FN9O — CID 118140380

IUPAC6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine
SMILESCN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1
InChIInChI=1S/C31H40FN9O/c1-38(2)18-19-42-25-10-8-23(9-11-25)22-39-14-16-40(17-15-39)31-28(32)30(35-24-6-5-12-33-20-24)36-29(37-31)26-21-34-41-13-4-3-7-27(26)41/h3-4,7-11,13,21,24,33H,5-6,12,14-20,22H2,1-2H3,(H,35,36,37)/t24-/m1/s1
InChIKeySYCKXJIHTLWZMG-XMMPIXPASA-N
MW573.72 g/mol
LogP3.36
Rot. Bonds10

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

6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine (PubChem CID 118140380) has the molecular formula C31H40FN9O and a molecular weight of 573.72 g/mol. Its IUPAC name is 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine
PubChem CID118140380
Molecular FormulaC31H40FN9O
Molecular Weight573.72 g/mol
Exact Mass573.33
IUPAC Name6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine
SMILESCN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1
InChIInChI=1S/C31H40FN9O/c1-38(2)18-19-42-25-10-8-23(9-11-25)22-39-14-16-40(17-15-39)31-28(32)30(35-24-6-5-12-33-20-24)36-29(37-31)26-21-34-41-13-4-3-7-27(26)41/h3-4,7-11,13,21,24,33H,5-6,12,14-20,22H2,1-2H3,(H,35,36,37)/t24-/m1/s1
InChIKeySYCKXJIHTLWZMG-XMMPIXPASA-N
XLogP3.36
TPSA86.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine with MolForge

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Related Compounds

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2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 72202254
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
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[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine (CID 118140380) is 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine is CN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1.
What is the InChIKey of 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine?
The InChIKey is SYCKXJIHTLWZMG-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40FN9O/c1-38(2)18-19-42-25-10-8-23(9-11-25)22-39-14-16-40(17-15-39)31-28(32)30(35-24-6-5-12-33-20-24)36-29(37-31)26-21-34-41-13-4-3-7-27(26)41/h3-4,7-11,13,21,24,33H,5-6,12,14-20,22H2,1-2H3,(H,35,36,37)/t24-/m1/s1.
What are the key properties of 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine?
6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine has a molecular weight of 573.72 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 118140380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).