N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide

C34H37N9O4 — CID 146047886

IUPACN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)C4CN(C5CC5)C(=O)N(c5cccnc5)C4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C34H37N9O4/c1-20(2)32(45)40-14-11-22(12-15-40)28-16-26(29-30(35)37-19-38-43(28)29)21-5-7-23(8-6-21)39-31(44)27-18-41(24-9-10-24)34(47)42(33(27)46)25-4-3-13-36-17-25/h3-8,13,16-17,19-20,22,24,27H,9-12,14-15,18H2,1-2H3,(H,39,44)(H2,35,37,38)
InChIKeyPEWGWRBCMIYKBP-UHFFFAOYSA-N
MW635.73 g/mol
LogP3.92
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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide (PubChem CID 146047886) has the molecular formula C34H37N9O4 and a molecular weight of 635.73 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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide
PubChem CID146047886
Molecular FormulaC34H37N9O4
Molecular Weight635.73 g/mol
Exact Mass635.30
IUPAC NameN-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)C4CN(C5CC5)C(=O)N(c5cccnc5)C4=O)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C34H37N9O4/c1-20(2)32(45)40-14-11-22(12-15-40)28-16-26(29-30(35)37-19-38-43(28)29)21-5-7-23(8-6-21)39-31(44)27-18-41(24-9-10-24)34(47)42(33(27)46)25-4-3-13-36-17-25/h3-8,13,16-17,19-20,22,24,27H,9-12,14-15,18H2,1-2H3,(H,39,44)(H2,35,37,38)
InChIKeyPEWGWRBCMIYKBP-UHFFFAOYSA-N
XLogP3.92
TPSA159.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.73
LogP ≤ 53.92
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-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-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-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide (CID 146047886) is N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide is CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)C4CN(C5CC5)C(=O)N(c5cccnc5)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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide?
The InChIKey is PEWGWRBCMIYKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N9O4/c1-20(2)32(45)40-14-11-22(12-15-40)28-16-26(29-30(35)37-19-38-43(28)29)21-5-7-23(8-6-21)39-31(44)27-18-41(24-9-10-24)34(47)42(33(27)46)25-4-3-13-36-17-25/h3-8,13,16-17,19-20,22,24,27H,9-12,14-15,18H2,1-2H3,(H,39,44)(H2,35,37,38).
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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-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]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide has a molecular weight of 635.73 g/mol, XLogP of 3.92, 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-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-pyridin-3-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 146047886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).