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

C29H30N6O2 — CID 44570930

IUPACN-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(CN4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C29H30N6O2/c30-25-3-1-2-4-27(25)33-28(36)24-11-5-21(6-12-24)19-32-29-31-14-13-26(34-29)23-9-7-22(8-10-23)20-35-15-17-37-18-16-35/h1-14H,15-20,30H2,(H,33,36)(H,31,32,34)
InChIKeyHNSYFKMTZIFTMU-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.42
Rot. Bonds8

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

N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570930) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570930
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC NameN-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(CN4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C29H30N6O2/c30-25-3-1-2-4-27(25)33-28(36)24-11-5-21(6-12-24)19-32-29-31-14-13-26(34-29)23-9-7-22(8-10-23)20-35-15-17-37-18-16-35/h1-14H,15-20,30H2,(H,33,36)(H,31,32,34)
InChIKeyHNSYFKMTZIFTMU-UHFFFAOYSA-N
XLogP4.42
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570930) is N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(CN4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is HNSYFKMTZIFTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c30-25-3-1-2-4-27(25)33-28(36)24-11-5-21(6-12-24)19-32-29-31-14-13-26(34-29)23-9-7-22(8-10-23)20-35-15-17-37-18-16-35/h1-14H,15-20,30H2,(H,33,36)(H,31,32,34).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).