(2R)-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-hydroxybutan-1-one

C35H46FN9O3 — CID 118140518

IUPAC(2R)-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-hydroxybutan-1-one
SMILESCC[C@@H](O)C(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN(C)C)cc4)CC3)c2F)C1
InChIInChI=1S/C35H46FN9O3/c1-4-30(46)35(47)44-14-7-8-26(24-44)38-33-31(36)34(40-32(39-33)28-22-37-45-15-6-5-9-29(28)45)43-18-16-42(17-19-43)23-25-10-12-27(13-11-25)48-21-20-41(2)3/h5-6,9-13,15,22,26,30,46H,4,7-8,14,16-21,23-24H2,1-3H3,(H,38,39,40)/t26-,30-/m1/s1
InChIKeyIVHZCLJOUQRQQV-PDDLMNHVSA-N
MW659.81 g/mol
LogP3.37
Rot. Bonds12

About (2R)-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-hydroxybutan-1-one

(2R)-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-hydroxybutan-1-one (PubChem CID 118140518) has the molecular formula C35H46FN9O3 and a molecular weight of 659.81 g/mol. Its IUPAC name is (2R)-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-hydroxybutan-1-one.

Molecular Properties

Compound Name(2R)-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-hydroxybutan-1-one
PubChem CID118140518
Molecular FormulaC35H46FN9O3
Molecular Weight659.81 g/mol
Exact Mass659.37
IUPAC Name(2R)-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-hydroxybutan-1-one
SMILESCC[C@@H](O)C(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN(C)C)cc4)CC3)c2F)C1
InChIInChI=1S/C35H46FN9O3/c1-4-30(46)35(47)44-14-7-8-26(24-44)38-33-31(36)34(40-32(39-33)28-22-37-45-15-6-5-9-29(28)45)43-18-16-42(17-19-43)23-25-10-12-27(13-11-25)48-21-20-41(2)3/h5-6,9-13,15,22,26,30,46H,4,7-8,14,16-21,23-24H2,1-3H3,(H,38,39,40)/t26-,30-/m1/s1
InChIKeyIVHZCLJOUQRQQV-PDDLMNHVSA-N
XLogP3.37
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-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-hydroxybutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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-hydroxybutan-1-one?
The IUPAC name of (2R)-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-hydroxybutan-1-one (CID 118140518) is (2R)-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-hydroxybutan-1-one.
What is the SMILES notation for (2R)-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-hydroxybutan-1-one?
The canonical SMILES for (2R)-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-hydroxybutan-1-one is CC[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 (2R)-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-hydroxybutan-1-one?
The InChIKey is IVHZCLJOUQRQQV-PDDLMNHVSA-N. The full InChI is InChI=1S/C35H46FN9O3/c1-4-30(46)35(47)44-14-7-8-26(24-44)38-33-31(36)34(40-32(39-33)28-22-37-45-15-6-5-9-29(28)45)43-18-16-42(17-19-43)23-25-10-12-27(13-11-25)48-21-20-41(2)3/h5-6,9-13,15,22,26,30,46H,4,7-8,14,16-21,23-24H2,1-3H3,(H,38,39,40)/t26-,30-/m1/s1.
What are the key properties of (2R)-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-hydroxybutan-1-one?
(2R)-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-hydroxybutan-1-one has a molecular weight of 659.81 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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-hydroxybutan-1-one is sourced from PubChem (CID 118140518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).