bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane

C72H84N16O8 — CID 164959568

IUPACbis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane
SMILESC.C.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/2C35H38N8O4.2CH4/c2*1-21(2)33(45)40-16-14-24(15-17-40)29-18-27(30-31(36)37-20-38-43(29)30)23-10-12-25(13-11-23)39-32(44)28-19-41(22(3)4)35(47)42(34(28)46)26-8-6-5-7-9-26;;/h2*5-13,18-22,24H,14-17H2,1-4H3,(H,39,44)(H2,36,37,38);2*1H4
InChIKeyBQLGLQVOJHVDTB-UHFFFAOYSA-N
MW1301.57 g/mol
LogP10.24
Rot. Bonds14

About bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane

bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane (PubChem CID 164959568) has the molecular formula C72H84N16O8 and a molecular weight of 1301.57 g/mol. Its IUPAC name is bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane.

Molecular Properties

Compound Namebis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane
PubChem CID164959568
Molecular FormulaC72H84N16O8
Molecular Weight1301.57 g/mol
Exact Mass1300.67
IUPAC Namebis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane
SMILESC.C.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/2C35H38N8O4.2CH4/c2*1-21(2)33(45)40-16-14-24(15-17-40)29-18-27(30-31(36)37-20-38-43(29)30)23-10-12-25(13-11-23)39-32(44)28-19-41(22(3)4)35(47)42(34(28)46)26-8-6-5-7-9-26;;/h2*5-13,18-22,24H,14-17H2,1-4H3,(H,39,44)(H2,36,37,38);2*1H4
InChIKeyBQLGLQVOJHVDTB-UHFFFAOYSA-N
XLogP10.24
TPSA299.24 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.57
LogP ≤ 510.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane with MolForge

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Related Compounds

Vustanaciclib
CID 155282305
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1 isonicotinoylpiperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538711
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-(pyridin-4-ylcarbamoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538771
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((1-methylpiperidin-4-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-6]pyridazin-2-yl)isonicotinamide
CID 118547765
N-[3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556463
N-[1-(4-methylphenyl)-3-[1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556628
N-[1-(4-methylphenyl)-3-[2-(piperidin-1-ylmethyl)-4-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328184
N-[1-(4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328421
N-[1-(4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328447
N-[3-[1-[1-(3-fluoro-2-pyridinyl)ethyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328801
N-[3-[1-[1-(6-fluoro-2-pyridinyl)ethyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357940
N-[1-(4-methylphenyl)-3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357953

Frequently Asked Questions

What is the IUPAC name of bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane?
The IUPAC name of bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane (CID 164959568) is bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane.
What is the SMILES notation for bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane?
The canonical SMILES for bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane is C.C.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.
What is the InChIKey of bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane?
The InChIKey is BQLGLQVOJHVDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H38N8O4.2CH4/c2*1-21(2)33(45)40-16-14-24(15-17-40)29-18-27(30-31(36)37-20-38-43(29)30)23-10-12-25(13-11-23)39-32(44)28-19-41(22(3)4)35(47)42(34(28)46)26-8-6-5-7-9-26;;/h2*5-13,18-22,24H,14-17H2,1-4H3,(H,39,44)(H2,36,37,38);2*1H4.
What are the key properties of bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane?
bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane has a molecular weight of 1301.57 g/mol, XLogP of 10.24, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);methane is sourced from PubChem (CID 164959568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).