N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C31H28FN9O3 — CID 137198190

IUPACN-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCc1n[nH]c(C)c1-c1cc(-c2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4cccc(F)c4)c3=O)cc2)c2c(N)ncnn12
InChIInChI=1S/C31H28FN9O3/c1-16(2)39-14-24(30(43)40(31(39)44)22-7-5-6-20(32)12-22)29(42)36-21-10-8-19(9-11-21)23-13-25(26-17(3)37-38-18(26)4)41-27(23)28(33)34-15-35-41/h5-16H,1-4H3,(H,36,42)(H,37,38)(H2,33,34,35)
InChIKeyWYGDSJBBCMMNTM-UHFFFAOYSA-N
MW593.62 g/mol
LogP4.27
Rot. Bonds6

About N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 137198190) has the molecular formula C31H28FN9O3 and a molecular weight of 593.62 g/mol. Its IUPAC name is N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID137198190
Molecular FormulaC31H28FN9O3
Molecular Weight593.62 g/mol
Exact Mass593.23
IUPAC NameN-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCc1n[nH]c(C)c1-c1cc(-c2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4cccc(F)c4)c3=O)cc2)c2c(N)ncnn12
InChIInChI=1S/C31H28FN9O3/c1-16(2)39-14-24(30(43)40(31(39)44)22-7-5-6-20(32)12-22)29(42)36-21-10-8-19(9-11-21)23-13-25(26-17(3)37-38-18(26)4)41-27(23)28(33)34-15-35-41/h5-16H,1-4H3,(H,36,42)(H,37,38)(H2,33,34,35)
InChIKeyWYGDSJBBCMMNTM-UHFFFAOYSA-N
XLogP4.27
TPSA157.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 163659732
N-[4-[4-amino-7-[6-(dimethylcarbamoyl)-4-methyl-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide
CID 130466318
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-bromophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 130447768
tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447752
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2,5-difluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 130466309
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyrimidin-2-ylpyrimidine-5-carboxamide
CID 130466343
N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 130447835
methyl 5-[[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]carbamoyl]-3-bromo-1-(4-fluorophenyl)-6-oxopyridine-2-carboxylate
CID 150720176
N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane
CID 145377920
N-[4-[[2-amino-3-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 169150276
3-(4-fluorophenyl)-N-[3-methyl-4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 118203929
N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 169150268

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 137198190) is N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is Cc1n[nH]c(C)c1-c1cc(-c2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4cccc(F)c4)c3=O)cc2)c2c(N)ncnn12.
What is the InChIKey of N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is WYGDSJBBCMMNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O3/c1-16(2)39-14-24(30(43)40(31(39)44)22-7-5-6-20(32)12-22)29(42)36-21-10-8-19(9-11-21)23-13-25(26-17(3)37-38-18(26)4)41-27(23)28(33)34-15-35-41/h5-16H,1-4H3,(H,36,42)(H,37,38)(H2,33,34,35).
What are the key properties of N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 593.62 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 137198190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).