5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide

C28H28FN9O3 — CID 172880371

IUPAC5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C24H25N7O.C4H3FN2O2/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21;5-2-1-6-4(9)7-3(2)8/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32);1H,(H2,6,7,8,9)
InChIKeyQELZDDHCGBERKF-UHFFFAOYSA-N
MW557.59 g/mol
LogP2.24
Rot. Bonds4

About 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide

5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide (PubChem CID 172880371) has the molecular formula C28H28FN9O3 and a molecular weight of 557.59 g/mol. Its IUPAC name is 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
PubChem CID172880371
Molecular FormulaC28H28FN9O3
Molecular Weight557.59 g/mol
Exact Mass557.23
IUPAC Name5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C24H25N7O.C4H3FN2O2/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21;5-2-1-6-4(9)7-3(2)8/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32);1H,(H2,6,7,8,9)
InChIKeyQELZDDHCGBERKF-UHFFFAOYSA-N
XLogP2.24
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138590044
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine
CID 172880373
2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 175806566
2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 138586346
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138589048
4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
CID 175973553
2-[4-(2-methylpropyl)piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138589218
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 172880364
2-(2,7-diazaspiro[3.5]nonan-7-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138588309
2-(4-methylpiperazin-1-yl)-N-[3-(1-methylpyrazol-3-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138587897
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138588886

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The IUPAC name of 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide (CID 172880371) is 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide is CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.O=c1[nH]cc(F)c(=O)[nH]1.
What is the InChIKey of 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The InChIKey is QELZDDHCGBERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O.C4H3FN2O2/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21;5-2-1-6-4(9)7-3(2)8/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32);1H,(H2,6,7,8,9).
What are the key properties of 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 172880371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).