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

C33H36N10O4 — CID 130466343

IUPACN-[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
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ncccn5)c4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H36N10O4/c1-19(2)30(45)40-14-10-22(11-15-40)26-16-24(27-28(34)37-18-38-43(26)27)21-6-8-23(9-7-21)39-29(44)25-17-41(20(3)4)33(47)42(31(25)46)32-35-12-5-13-36-32/h5-9,12-13,16-20,22H,10-11,14-15H2,1-4H3,(H,39,44)(H2,34,37,38)
InChIKeyGTFYDSZZEQLRES-UHFFFAOYSA-N
MW636.72 g/mol
LogP3.28
Rot. Bonds7

About 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

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 (PubChem CID 130466343) has the molecular formula C33H36N10O4 and a molecular weight of 636.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID130466343
Molecular FormulaC33H36N10O4
Molecular Weight636.72 g/mol
Exact Mass636.29
IUPAC NameN-[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
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ncccn5)c4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H36N10O4/c1-19(2)30(45)40-14-10-22(11-15-40)26-16-24(27-28(34)37-18-38-43(26)27)21-6-8-23(9-7-21)39-29(44)25-17-41(20(3)4)33(47)42(31(25)46)32-35-12-5-13-36-32/h5-9,12-13,16-20,22H,10-11,14-15H2,1-4H3,(H,39,44)(H2,34,37,38)
InChIKeyGTFYDSZZEQLRES-UHFFFAOYSA-N
XLogP3.28
TPSA175.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
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]-5-ethenyl-6-methyl-2-oxo-1-pyridin-2-ylpyridine-3-carboxamide
CID 130447732
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-(5-cyano-3-pyridinyl)-6-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 130471085
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-5-bromo-6-(ethoxymethyl)-2-oxo-1-phenylpyridine-3-carboxamide
CID 130447818
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-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-6-hydroxy-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 166937823
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-hydroxy-5,6-dimethyl-1-pyridin-3-yl-2H-pyridine-3-carboxamide
CID 131980344
N-[4-[3-amino-6-[1-(2-methylpropanoyl)piperidin-4-yl]-1,2-benzoxazol-4-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide
CID 169085125
N-[4-[3-amino-1-ethyl-6-[1-(2-methylpropanoyl)piperidin-4-yl]indazol-4-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide
CID 169085131
N-[4-[3-amino-6-[1-(2-methylpropanoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide
CID 169085137

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ncccn5)c4=O)cc3)c3c(N)ncnn23)CC1.
What is the InChIKey of 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?
The InChIKey is GTFYDSZZEQLRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N10O4/c1-19(2)30(45)40-14-10-22(11-15-40)26-16-24(27-28(34)37-18-38-43(26)27)21-6-8-23(9-7-21)39-29(44)25-17-41(20(3)4)33(47)42(31(25)46)32-35-12-5-13-36-32/h5-9,12-13,16-20,22H,10-11,14-15H2,1-4H3,(H,39,44)(H2,34,37,38).
What are the key properties of 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?
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 has a molecular weight of 636.72 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130466343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).