N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C27H29N7O4 — CID 57343706

IUPACN-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIInChI=1S/C27H29N7O4/c1-4-24(35)29-19-6-5-7-21(14-19)34-25-18(17-32(2)27(34)36)16-28-26(31-25)30-22-9-8-20(15-23(22)37-3)33-10-12-38-13-11-33/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyMYGPUCMHVBVSTH-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.89
Rot. Bonds7

About N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57343706) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
PubChem CID57343706
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC NameN-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIInChI=1S/C27H29N7O4/c1-4-24(35)29-19-6-5-7-21(14-19)34-25-18(17-32(2)27(34)36)16-28-26(31-25)30-22-9-8-20(15-23(22)37-3)33-10-12-38-13-11-33/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyMYGPUCMHVBVSTH-UHFFFAOYSA-N
XLogP3.89
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57343706) is N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1.
What is the InChIKey of N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is MYGPUCMHVBVSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-4-24(35)29-19-6-5-7-21(14-19)34-25-18(17-32(2)27(34)36)16-28-26(31-25)30-22-9-8-20(15-23(22)37-3)33-10-12-38-13-11-33/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?
N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 515.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57343706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).