N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide

C28H35N7O4 — CID 53329859

IUPACN-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCN(C)C)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H35N7O4/c1-34(2)14-4-13-29-27(36)21-7-11-23(12-8-21)32-28(37)31-22-9-5-20(6-10-22)25-30-19-24(38-3)26(33-25)35-15-17-39-18-16-35/h5-12,19H,4,13-18H2,1-3H3,(H,29,36)(H2,31,32,37)
InChIKeyQJOJDWWYCMVKHG-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.31
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide

N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 53329859) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
PubChem CID53329859
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC NameN-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCN(C)C)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H35N7O4/c1-34(2)14-4-13-29-27(36)21-7-11-23(12-8-21)32-28(37)31-22-9-5-20(6-10-22)25-30-19-24(38-3)26(33-25)35-15-17-39-18-16-35/h5-12,19H,4,13-18H2,1-3H3,(H,29,36)(H2,31,32,37)
InChIKeyQJOJDWWYCMVKHG-UHFFFAOYSA-N
XLogP3.31
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide (CID 53329859) is N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide is COc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCN(C)C)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is QJOJDWWYCMVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-34(2)14-4-13-29-27(36)21-7-11-23(12-8-21)32-28(37)31-22-9-5-20(6-10-22)25-30-19-24(38-3)26(33-25)35-15-17-39-18-16-35/h5-12,19H,4,13-18H2,1-3H3,(H,29,36)(H2,31,32,37).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 533.63 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 53329859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).