1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

C46H52N16O4 — CID 67276408

IUPAC1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1.CN(C)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1
InChIInChI=1S/2C23H26N8O2/c1-29(2)23(32)26-17-6-4-16(5-7-17)20-27-19-15-31(22-24-8-3-9-25-22)14-18(19)21(28-20)30-10-12-33-13-11-30;1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30/h3-9H,10-15H2,1-2H3,(H,26,32);3-9H,2,10-15H2,1H3,(H2,24,27,32)
InChIKeyLBJWNBIAELWXNW-UHFFFAOYSA-N
MW893.03 g/mol
LogP4.82
Rot. Bonds9

About 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 67276408) has the molecular formula C46H52N16O4 and a molecular weight of 893.03 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
PubChem CID67276408
Molecular FormulaC46H52N16O4
Molecular Weight893.03 g/mol
Exact Mass892.44
IUPAC Name1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1.CN(C)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1
InChIInChI=1S/2C23H26N8O2/c1-29(2)23(32)26-17-6-4-16(5-7-17)20-27-19-15-31(22-24-8-3-9-25-22)14-18(19)21(28-20)30-10-12-33-13-11-30;1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30/h3-9H,10-15H2,1-2H3,(H,26,32);3-9H,2,10-15H2,1H3,(H2,24,27,32)
InChIKeyLBJWNBIAELWXNW-UHFFFAOYSA-N
XLogP4.82
TPSA208.01 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.03
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 67276408) is 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1.CN(C)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1.
What is the InChIKey of 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is LBJWNBIAELWXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26N8O2/c1-29(2)23(32)26-17-6-4-16(5-7-17)20-27-19-15-31(22-24-8-3-9-25-22)14-18(19)21(28-20)30-10-12-33-13-11-30;1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30/h3-9H,10-15H2,1-2H3,(H,26,32);3-9H,2,10-15H2,1H3,(H2,24,27,32).
What are the key properties of 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 893.03 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea;1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 67276408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).