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

C33H38N10O4 — CID 146047887

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-yl-1,3-diazinane-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/C33H38N10O4/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/h5-9,12-13,16,18-20,22,25H,10-11,14-15,17H2,1-4H3,(H,39,44)(H2,34,37,38)
InChIKeyIDJSDEGMNUKDDK-UHFFFAOYSA-N
MW638.73 g/mol
LogP3.56
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-yl-1,3-diazinane-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-yl-1,3-diazinane-5-carboxamide (PubChem CID 146047887) has the molecular formula C33H38N10O4 and a molecular weight of 638.73 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-yl-1,3-diazinane-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-yl-1,3-diazinane-5-carboxamide
PubChem CID146047887
Molecular FormulaC33H38N10O4
Molecular Weight638.73 g/mol
Exact Mass638.31
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-yl-1,3-diazinane-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/C33H38N10O4/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/h5-9,12-13,16,18-20,22,25H,10-11,14-15,17H2,1-4H3,(H,39,44)(H2,34,37,38)
InChIKeyIDJSDEGMNUKDDK-UHFFFAOYSA-N
XLogP3.56
TPSA172.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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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-yl-1,3-diazinane-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-yl-1,3-diazinane-5-carboxamide (CID 146047887) 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-yl-1,3-diazinane-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-yl-1,3-diazinane-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-yl-1,3-diazinane-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-yl-1,3-diazinane-5-carboxamide?
The InChIKey is IDJSDEGMNUKDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O4/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/h5-9,12-13,16,18-20,22,25H,10-11,14-15,17H2,1-4H3,(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-yl-1,3-diazinane-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-yl-1,3-diazinane-5-carboxamide has a molecular weight of 638.73 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 146047887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).