N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide

C26H24N8O3 — CID 146650647

IUPACN-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2n3c(c(C)cc(Nc4ncnc5[nH]ccc45)c3=O)C(=O)NC23CCC3)c1
InChIInChI=1S/C26H24N8O3/c1-3-20(35)30-16-6-4-7-17(13-16)34-26(9-5-10-26)32-24(36)21-15(2)12-19(25(37)33(21)34)31-23-18-8-11-27-22(18)28-14-29-23/h3-4,6-8,11-14H,1,5,9-10H2,2H3,(H,30,35)(H,32,36)(H2,27,28,29,31)
InChIKeyYKUWXLQHMXQHLY-UHFFFAOYSA-N
MW496.53 g/mol
LogP3.19
Rot. Bonds5

About N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide

N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide (PubChem CID 146650647) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide
PubChem CID146650647
Molecular FormulaC26H24N8O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC NameN-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2n3c(c(C)cc(Nc4ncnc5[nH]ccc45)c3=O)C(=O)NC23CCC3)c1
InChIInChI=1S/C26H24N8O3/c1-3-20(35)30-16-6-4-7-17(13-16)34-26(9-5-10-26)32-24(36)21-15(2)12-19(25(37)33(21)34)31-23-18-8-11-27-22(18)28-14-29-23/h3-4,6-8,11-14H,1,5,9-10H2,2H3,(H,30,35)(H,32,36)(H2,27,28,29,31)
InChIKeyYKUWXLQHMXQHLY-UHFFFAOYSA-N
XLogP3.19
TPSA137.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide (CID 146650647) is N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2n3c(c(C)cc(Nc4ncnc5[nH]ccc45)c3=O)C(=O)NC23CCC3)c1.
What is the InChIKey of N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide?
The InChIKey is YKUWXLQHMXQHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-3-20(35)30-16-6-4-7-17(13-16)34-26(9-5-10-26)32-24(36)21-15(2)12-19(25(37)33(21)34)31-23-18-8-11-27-22(18)28-14-29-23/h3-4,6-8,11-14H,1,5,9-10H2,2H3,(H,30,35)(H,32,36)(H2,27,28,29,31).
What are the key properties of N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide?
N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide has a molecular weight of 496.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methyl-4,8-dioxo-7-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)spiro[3H-pyrido[2,1-f][1,2,4]triazine-2,1'-cyclobutane]-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146650647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).