N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide

C28H27N7O3 — CID 44570890

IUPACN-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(C(=O)N4CCOCC4)nc3)n2)cc1
InChIInChI=1S/C28H27N7O3/c29-22-3-1-2-4-24(22)33-26(36)20-7-5-19(6-8-20)17-32-28-30-12-11-23(34-28)21-9-10-25(31-18-21)27(37)35-13-15-38-16-14-35/h1-12,18H,13-17,29H2,(H,33,36)(H,30,32,34)
InChIKeyPLZZBEPLVKUVRZ-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.46
Rot. Bonds7

About N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570890) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570890
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC NameN-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(C(=O)N4CCOCC4)nc3)n2)cc1
InChIInChI=1S/C28H27N7O3/c29-22-3-1-2-4-24(22)33-26(36)20-7-5-19(6-8-20)17-32-28-30-12-11-23(34-28)21-9-10-25(31-18-21)27(37)35-13-15-38-16-14-35/h1-12,18H,13-17,29H2,(H,33,36)(H,30,32,34)
InChIKeyPLZZBEPLVKUVRZ-UHFFFAOYSA-N
XLogP3.46
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.46
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-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570890) is N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(C(=O)N4CCOCC4)nc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is PLZZBEPLVKUVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c29-22-3-1-2-4-24(22)33-26(36)20-7-5-19(6-8-20)17-32-28-30-12-11-23(34-28)21-9-10-25(31-18-21)27(37)35-13-15-38-16-14-35/h1-12,18H,13-17,29H2,(H,33,36)(H,30,32,34).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 509.57 g/mol, XLogP of 3.46, 7 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-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).