N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C27H27N7O4S — CID 122484682

IUPACN-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCSCC5)cc4OC)nc32)c1
InChIInChI=1S/C27H27N7O4S/c1-4-23(35)29-17-6-5-7-19(14-17)34-24-20(25(36)32(2)27(34)37)16-28-26(31-24)30-21-9-8-18(15-22(21)38-3)33-10-12-39-13-11-33/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyVNWGDBXTNMUWPU-UHFFFAOYSA-N
MW545.63 g/mol
LogP2.91
Rot. Bonds7

About N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122484682) has the molecular formula C27H27N7O4S and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID122484682
Molecular FormulaC27H27N7O4S
Molecular Weight545.63 g/mol
Exact Mass545.18
IUPAC NameN-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCSCC5)cc4OC)nc32)c1
InChIInChI=1S/C27H27N7O4S/c1-4-23(35)29-17-6-5-7-19(14-17)34-24-20(25(36)32(2)27(34)37)16-28-26(31-24)30-21-9-8-18(15-22(21)38-3)33-10-12-39-13-11-33/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyVNWGDBXTNMUWPU-UHFFFAOYSA-N
XLogP2.91
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-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-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 122484682) is N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCSCC5)cc4OC)nc32)c1.
What is the InChIKey of N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is VNWGDBXTNMUWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4S/c1-4-23(35)29-17-6-5-7-19(14-17)34-24-20(25(36)32(2)27(34)37)16-28-26(31-24)30-21-9-8-18(15-22(21)38-3)33-10-12-39-13-11-33/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 545.63 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122484682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).