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-yl-1,3-diazinane-5-carboxamide

C35H35N9O4 — CID 146047874

IUPACN-[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-yl-1,3-diazinane-5-carboxamide
SMILESCc1cc(C(=O)N(C)C)ncc1-c1cc(-c2ccc(NC(=O)C3CN(C(C)C)C(=O)N(c4ccccc4)C3=O)cc2)c2c(N)ncnn12
InChIInChI=1S/C35H35N9O4/c1-20(2)42-18-27(33(46)43(35(42)48)24-9-7-6-8-10-24)32(45)40-23-13-11-22(12-14-23)25-16-29(44-30(25)31(36)38-19-39-44)26-17-37-28(15-21(26)3)34(47)41(4)5/h6-17,19-20,27H,18H2,1-5H3,(H,40,45)(H2,36,38,39)
InChIKeyMMJQMECPAHBQMS-UHFFFAOYSA-N
MW645.72 g/mol
LogP4.48
Rot. Bonds7

About 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-yl-1,3-diazinane-5-carboxamide

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-yl-1,3-diazinane-5-carboxamide (PubChem CID 146047874) has the molecular formula C35H35N9O4 and a molecular weight of 645.72 g/mol. Its IUPAC name is 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-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[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-yl-1,3-diazinane-5-carboxamide
PubChem CID146047874
Molecular FormulaC35H35N9O4
Molecular Weight645.72 g/mol
Exact Mass645.28
IUPAC NameN-[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-yl-1,3-diazinane-5-carboxamide
SMILESCc1cc(C(=O)N(C)C)ncc1-c1cc(-c2ccc(NC(=O)C3CN(C(C)C)C(=O)N(c4ccccc4)C3=O)cc2)c2c(N)ncnn12
InChIInChI=1S/C35H35N9O4/c1-20(2)42-18-27(33(46)43(35(42)48)24-9-7-6-8-10-24)32(45)40-23-13-11-22(12-14-23)25-16-29(44-30(25)31(36)38-19-39-44)26-17-37-28(15-21(26)3)34(47)41(4)5/h6-17,19-20,27H,18H2,1-5H3,(H,40,45)(H2,36,38,39)
InChIKeyMMJQMECPAHBQMS-UHFFFAOYSA-N
XLogP4.48
TPSA159.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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-yl-1,3-diazinane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of 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-yl-1,3-diazinane-5-carboxamide (CID 146047874) is 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-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 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-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for 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-yl-1,3-diazinane-5-carboxamide is Cc1cc(C(=O)N(C)C)ncc1-c1cc(-c2ccc(NC(=O)C3CN(C(C)C)C(=O)N(c4ccccc4)C3=O)cc2)c2c(N)ncnn12.
What is the InChIKey of 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-yl-1,3-diazinane-5-carboxamide?
The InChIKey is MMJQMECPAHBQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N9O4/c1-20(2)42-18-27(33(46)43(35(42)48)24-9-7-6-8-10-24)32(45)40-23-13-11-22(12-14-23)25-16-29(44-30(25)31(36)38-19-39-44)26-17-37-28(15-21(26)3)34(47)41(4)5/h6-17,19-20,27H,18H2,1-5H3,(H,40,45)(H2,36,38,39).
What are the key properties of 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-yl-1,3-diazinane-5-carboxamide?
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-yl-1,3-diazinane-5-carboxamide has a molecular weight of 645.72 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 146047874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).