1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

C27H30N6O4 — CID 59239632

IUPAC1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(Cc2ccc(OC)cc2)C3=O)cc1
InChIInChI=1S/C27H30N6O4/c1-3-28-27(35)29-20-8-6-19(7-9-20)24-30-23-22(25(31-24)32-12-14-37-15-13-32)17-33(26(23)34)16-18-4-10-21(36-2)11-5-18/h4-11H,3,12-17H2,1-2H3,(H2,28,29,35)
InChIKeyZYHAGPGMEHUNFO-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.29
Rot. Bonds7

About 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 59239632) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID59239632
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(Cc2ccc(OC)cc2)C3=O)cc1
InChIInChI=1S/C27H30N6O4/c1-3-28-27(35)29-20-8-6-19(7-9-20)24-30-23-22(25(31-24)32-12-14-37-15-13-32)17-33(26(23)34)16-18-4-10-21(36-2)11-5-18/h4-11H,3,12-17H2,1-2H3,(H2,28,29,35)
InChIKeyZYHAGPGMEHUNFO-UHFFFAOYSA-N
XLogP3.29
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Related Compounds

1-[4-[7-acetyl-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;2-(2-aminopyrimidin-5-yl)-6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 67276531
ethane;1-ethyl-3-[4-(7-ethyl-4-morpholin-4-yl-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 143935928
methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59239136
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
1-ethyl-3-[4-[7-(5-methylfuran-2-carbonyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239382
1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea
CID 44814559
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 46913264
1-[4-(6-acetyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 143936129
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-ethyl-3-[4-(7-methylsulfanyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 143936009
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239355
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 143935936

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 59239632) is 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(Cc2ccc(OC)cc2)C3=O)cc1.
What is the InChIKey of 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is ZYHAGPGMEHUNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-3-28-27(35)29-20-8-6-19(7-9-20)24-30-23-22(25(31-24)32-12-14-37-15-13-32)17-33(26(23)34)16-18-4-10-21(36-2)11-5-18/h4-11H,3,12-17H2,1-2H3,(H2,28,29,35).
What are the key properties of 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 502.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[6-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59239632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).