(4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C18H19N7O — CID 136698029

IUPAC(4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCNc1ncc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccncc2)cn1
InChIInChI=1S/C18H19N7O/c1-2-20-18-21-8-13(9-22-18)14-7-16(26)24-17-15(14)10-23-25(17)11-12-3-5-19-6-4-12/h3-6,8-10,14H,2,7,11H2,1H3,(H,24,26)(H,20,21,22)/t14-/m0/s1
InChIKeyYQGCPLCGCAPJBC-AWEZNQCLSA-N
MW349.40 g/mol
LogP2.02
Rot. Bonds5

About (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136698029) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136698029
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name(4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCNc1ncc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccncc2)cn1
InChIInChI=1S/C18H19N7O/c1-2-20-18-21-8-13(9-22-18)14-7-16(26)24-17-15(14)10-23-25(17)11-12-3-5-19-6-4-12/h3-6,8-10,14H,2,7,11H2,1H3,(H,24,26)(H,20,21,22)/t14-/m0/s1
InChIKeyYQGCPLCGCAPJBC-AWEZNQCLSA-N
XLogP2.02
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136698029) is (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCNc1ncc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccncc2)cn1.
What is the InChIKey of (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YQGCPLCGCAPJBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N7O/c1-2-20-18-21-8-13(9-22-18)14-7-16(26)24-17-15(14)10-23-25(17)11-12-3-5-19-6-4-12/h3-6,8-10,14H,2,7,11H2,1H3,(H,24,26)(H,20,21,22)/t14-/m0/s1.
What are the key properties of (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 349.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136698029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).