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

C27H27N7O2 — CID 44570806

IUPACN-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(N4CCOCC4)nc3)n2)cc1
InChIInChI=1S/C27H27N7O2/c28-22-3-1-2-4-24(22)32-26(35)20-7-5-19(6-8-20)17-31-27-29-12-11-23(33-27)21-9-10-25(30-18-21)34-13-15-36-16-14-34/h1-12,18H,13-17,28H2,(H,32,35)(H,29,31,33)
InChIKeyCDPNFGOHRPBODK-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.82
Rot. Bonds7

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

N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570806) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570806
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC NameN-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(N4CCOCC4)nc3)n2)cc1
InChIInChI=1S/C27H27N7O2/c28-22-3-1-2-4-24(22)32-26(35)20-7-5-19(6-8-20)17-31-27-29-12-11-23(33-27)21-9-10-25(30-18-21)34-13-15-36-16-14-34/h1-12,18H,13-17,28H2,(H,32,35)(H,29,31,33)
InChIKeyCDPNFGOHRPBODK-UHFFFAOYSA-N
XLogP3.82
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.82
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-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide (CID 44570806) is N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccc(N4CCOCC4)nc3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is CDPNFGOHRPBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c28-22-3-1-2-4-24(22)32-26(35)20-7-5-19(6-8-20)17-31-27-29-12-11-23(33-27)21-9-10-25(30-18-21)34-13-15-36-16-14-34/h1-12,18H,13-17,28H2,(H,32,35)(H,29,31,33).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 3.82, 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-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).