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

C24H30FN7O3 — CID 134587611

IUPAC1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CO)CC3)c2F)C1
InChIInChI=1S/C24H30FN7O3/c25-21-23(27-17-4-3-8-31(13-17)20(35)15-34)28-22(18-12-26-32-9-2-1-5-19(18)32)29-24(21)30-10-6-16(14-33)7-11-30/h1-2,5,9,12,16-17,33-34H,3-4,6-8,10-11,13-15H2,(H,27,28,29)/t17-/m1/s1
InChIKeyMHNUSKZAPBFDGM-QGZVFWFLSA-N
MW483.55 g/mol
LogP1.53
Rot. Bonds6

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

1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 134587611) has the molecular formula C24H30FN7O3 and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
PubChem CID134587611
Molecular FormulaC24H30FN7O3
Molecular Weight483.55 g/mol
Exact Mass483.24
IUPAC Name1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CO)CC3)c2F)C1
InChIInChI=1S/C24H30FN7O3/c25-21-23(27-17-4-3-8-31(13-17)20(35)15-34)28-22(18-12-26-32-9-2-1-5-19(18)32)29-24(21)30-10-6-16(14-33)7-11-30/h1-2,5,9,12,16-17,33-34H,3-4,6-8,10-11,13-15H2,(H,27,28,29)/t17-/m1/s1
InChIKeyMHNUSKZAPBFDGM-QGZVFWFLSA-N
XLogP1.53
TPSA119.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone (CID 134587611) is 1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-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-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CO)CC3)c2F)C1.
What is the InChIKey of 1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is MHNUSKZAPBFDGM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30FN7O3/c25-21-23(27-17-4-3-8-31(13-17)20(35)15-34)28-22(18-12-26-32-9-2-1-5-19(18)32)29-24(21)30-10-6-16(14-33)7-11-30/h1-2,5,9,12,16-17,33-34H,3-4,6-8,10-11,13-15H2,(H,27,28,29)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 483.55 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 134587611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).