1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone

C30H36FN9O2 — CID 118140396

IUPAC1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESCN(C)C1CCN(c2cc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)ccn2)CC1
InChIInChI=1S/C30H36FN9O2/c1-37(2)22-9-14-38(15-10-22)25-16-20(8-11-32-25)28-27(31)30(34-21-6-5-12-39(18-21)26(42)19-41)36-29(35-28)23-17-33-40-13-4-3-7-24(23)40/h3-4,7-8,11,13,16-17,21-22,41H,5-6,9-10,12,14-15,18-19H2,1-2H3,(H,34,35,36)/t21-/m1/s1
InChIKeyGGYWEEDUGAMKEF-OAQYLSRUSA-N
MW573.68 g/mol
LogP2.92
Rot. Bonds7

About 1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone

1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 118140396) has the molecular formula C30H36FN9O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-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-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
PubChem CID118140396
Molecular FormulaC30H36FN9O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Name1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESCN(C)C1CCN(c2cc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)ccn2)CC1
InChIInChI=1S/C30H36FN9O2/c1-37(2)22-9-14-38(15-10-22)25-16-20(8-11-32-25)28-27(31)30(34-21-6-5-12-39(18-21)26(42)19-41)36-29(35-28)23-17-33-40-13-4-3-7-24(23)40/h3-4,7-8,11,13,16-17,21-22,41H,5-6,9-10,12,14-15,18-19H2,1-2H3,(H,34,35,36)/t21-/m1/s1
InChIKeyGGYWEEDUGAMKEF-OAQYLSRUSA-N
XLogP2.92
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

Ethanone, 1-(7,8-dihydro-2-((9-(trans-4-methylcyclohexyl)-9H-pyrido(4',3':4,5)pyrrolo(2,3-d)pyrimidin-2-yl)amino)-1,6-naphthyridin-6(5H)-yl)-2-hydroxy-
CID 60202647
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 7
CID 44232914
Vustanaciclib
CID 155282305
Elenestinib
CID 155190269
N-(1-((4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)pyrrolo[1,2-f][1,2,4]triazin-5-yl)methyl)piperidin-4-yl)-2-hydroxyacetamide
CID 22390495
cis-1-(4-(4-(2,6-dimethylmorpholino)-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-methylurea
CID 45482931
US10336761, Example 309
CID 126484202
US10336761, Example 319
CID 126484293
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,5-dimethylpiperazin-1-yl]-2-hydroxyethanone
CID 130363602
US10336761, Example 126
CID 135262382
US11111247, Example 5
CID 146448865

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-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-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone (CID 118140396) is 1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-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-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-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-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone is CN(C)C1CCN(c2cc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CO)C4)c3F)ccn2)CC1.
What is the InChIKey of 1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is GGYWEEDUGAMKEF-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36FN9O2/c1-37(2)22-9-14-38(15-10-22)25-16-20(8-11-32-25)28-27(31)30(34-21-6-5-12-39(18-21)26(42)19-41)36-29(35-28)23-17-33-40-13-4-3-7-24(23)40/h3-4,7-8,11,13,16-17,21-22,41H,5-6,9-10,12,14-15,18-19H2,1-2H3,(H,34,35,36)/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 573.68 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118140396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).