N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide

C30H32N6O3 — CID 44570931

IUPACN-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(OCCN4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C30H32N6O3/c31-26-3-1-2-4-28(26)34-29(37)24-7-5-22(6-8-24)21-33-30-32-14-13-27(35-30)23-9-11-25(12-10-23)39-20-17-36-15-18-38-19-16-36/h1-14H,15-21,31H2,(H,34,37)(H,32,33,35)
InChIKeyJNQMEXNWVKEEEP-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.30
Rot. Bonds10

About N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570931) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570931
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC NameN-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(OCCN4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C30H32N6O3/c31-26-3-1-2-4-28(26)34-29(37)24-7-5-22(6-8-24)21-33-30-32-14-13-27(35-30)23-9-11-25(12-10-23)39-20-17-36-15-18-38-19-16-36/h1-14H,15-21,31H2,(H,34,37)(H,32,33,35)
InChIKeyJNQMEXNWVKEEEP-UHFFFAOYSA-N
XLogP4.30
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570931) is N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(OCCN4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is JNQMEXNWVKEEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c31-26-3-1-2-4-28(26)34-29(37)24-7-5-22(6-8-24)21-33-30-32-14-13-27(35-30)23-9-11-25(12-10-23)39-20-17-36-15-18-38-19-16-36/h1-14H,15-21,31H2,(H,34,37)(H,32,33,35).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 524.63 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).