1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea

C34H40N8O3 — CID 59268664

IUPAC1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5CN(C)C)cc4)ncnc3o2)cc1
InChIInChI=1S/C34H40N8O3/c1-41(2)20-7-21-44-28-16-12-25(13-17-28)32-40-30-31(36-23-37-33(30)45-32)35-19-18-24-10-14-27(15-11-24)38-34(43)39-29-9-6-5-8-26(29)22-42(3)4/h5-6,8-17,23H,7,18-22H2,1-4H3,(H,35,36,37)(H2,38,39,43)
InChIKeySNQAECAQWYVHIA-UHFFFAOYSA-N
MW608.75 g/mol
LogP5.98
Rot. Bonds14

About 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea

1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea (PubChem CID 59268664) has the molecular formula C34H40N8O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea
PubChem CID59268664
Molecular FormulaC34H40N8O3
Molecular Weight608.75 g/mol
Exact Mass608.32
IUPAC Name1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5CN(C)C)cc4)ncnc3o2)cc1
InChIInChI=1S/C34H40N8O3/c1-41(2)20-7-21-44-28-16-12-25(13-17-28)32-40-30-31(36-23-37-33(30)45-32)35-19-18-24-10-14-27(15-11-24)38-34(43)39-29-9-6-5-8-26(29)22-42(3)4/h5-6,8-17,23H,7,18-22H2,1-4H3,(H,35,36,37)(H2,38,39,43)
InChIKeySNQAECAQWYVHIA-UHFFFAOYSA-N
XLogP5.98
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea?
The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea (CID 59268664) is 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea is CN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5CN(C)C)cc4)ncnc3o2)cc1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea?
The InChIKey is SNQAECAQWYVHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O3/c1-41(2)20-7-21-44-28-16-12-25(13-17-28)32-40-30-31(36-23-37-33(30)45-32)35-19-18-24-10-14-27(15-11-24)38-34(43)39-29-9-6-5-8-26(29)22-42(3)4/h5-6,8-17,23H,7,18-22H2,1-4H3,(H,35,36,37)(H2,38,39,43).
What are the key properties of 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea?
1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea has a molecular weight of 608.75 g/mol, XLogP of 5.98, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]phenyl]-3-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]urea is sourced from PubChem (CID 59268664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).