7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C22H30N8O2 — CID 50923418

IUPAC7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(C(=O)Cn2cc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cn2)CC1
InChIInChI=1S/C22H30N8O2/c1-5-28-6-8-29(9-7-28)19(31)13-30-12-16(11-24-30)17-10-18-20(21(26-17)25-15(2)3)22(32)27(4)14-23-18/h10-12,14-15H,5-9,13H2,1-4H3,(H,25,26)
InChIKeyHHXYPXDIYSXEBM-UHFFFAOYSA-N
MW438.54 g/mol
LogP1.18
Rot. Bonds6

About 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923418) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923418
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CCN(C(=O)Cn2cc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cn2)CC1
InChIInChI=1S/C22H30N8O2/c1-5-28-6-8-29(9-7-28)19(31)13-30-12-16(11-24-30)17-10-18-20(21(26-17)25-15(2)3)22(32)27(4)14-23-18/h10-12,14-15H,5-9,13H2,1-4H3,(H,25,26)
InChIKeyHHXYPXDIYSXEBM-UHFFFAOYSA-N
XLogP1.18
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 53328445
6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 54761643
8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138753211
7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
CID 155925933
Dipyridodiazepinone deriv. 52
CID 463572
Dipyridodiazepinone deriv. 53
CID 463573
Dipyridodiazepinone deriv. 54
CID 5327611
6-cyclopropyl-N-(1-propan-2-yl-3-pyridin-2-ylpyrazol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328988
6-cyclopropyl-N-[1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329355
6-cyclopropyl-N-(1-pyridin-2-ylpyrazol-4-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330056
6-cyclopropyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 54761644
6-Cyclopropyl-3-(pyridin-3-ylamino)-pyrazine-2-carboxylic acid [5-(azetidine-1-carbonyl)-1-methyl-1H-pyrazol-4-yl]-amide
CID 58548168

Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50923418) is 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CCN1CCN(C(=O)Cn2cc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cn2)CC1.
What is the InChIKey of 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HHXYPXDIYSXEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-5-28-6-8-29(9-7-28)19(31)13-30-12-16(11-24-30)17-10-18-20(21(26-17)25-15(2)3)22(32)27(4)14-23-18/h10-12,14-15H,5-9,13H2,1-4H3,(H,25,26).
What are the key properties of 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 438.54 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).