(3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone

C20H22N6O — CID 97405025

IUPAC(3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESCc1cccc(C(=O)N2CCc3c(CNc4ncccn4)nn(C)c3C2)c1
InChIInChI=1S/C20H22N6O/c1-14-5-3-6-15(11-14)19(27)26-10-7-16-17(24-25(2)18(16)13-26)12-23-20-21-8-4-9-22-20/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,21,22,23)
InChIKeyKPHRIBHRZMHTGP-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.33
Rot. Bonds4

About (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone

(3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone (PubChem CID 97405025) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
PubChem CID97405025
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name(3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESCc1cccc(C(=O)N2CCc3c(CNc4ncccn4)nn(C)c3C2)c1
InChIInChI=1S/C20H22N6O/c1-14-5-3-6-15(11-14)19(27)26-10-7-16-17(24-25(2)18(16)13-26)12-23-20-21-8-4-9-22-20/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,21,22,23)
InChIKeyKPHRIBHRZMHTGP-UHFFFAOYSA-N
XLogP2.33
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
The IUPAC name of (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone (CID 97405025) is (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone is Cc1cccc(C(=O)N2CCc3c(CNc4ncccn4)nn(C)c3C2)c1.
What is the InChIKey of (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
The InChIKey is KPHRIBHRZMHTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14-5-3-6-15(11-14)19(27)26-10-7-16-17(24-25(2)18(16)13-26)12-23-20-21-8-4-9-22-20/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,21,22,23).
What are the key properties of (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
(3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone has a molecular weight of 362.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 97405025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).