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

C24H22N6O2 — CID 20786071

IUPACN-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIInChI=1S/C24H22N6O2/c1-32-22-11-10-18(15-27-22)20-12-13-26-24(30-20)28-14-16-6-8-17(9-7-16)23(31)29-21-5-3-2-4-19(21)25/h2-13,15H,14,25H2,1H3,(H,29,31)(H,26,28,30)
InChIKeySPZWPVDTLMZNBA-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.99
Rot. Bonds7

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

N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 20786071) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID20786071
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC NameN-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIInChI=1S/C24H22N6O2/c1-32-22-11-10-18(15-27-22)20-12-13-26-24(30-20)28-14-16-6-8-17(9-7-16)23(31)29-21-5-3-2-4-19(21)25/h2-13,15H,14,25H2,1H3,(H,29,31)(H,26,28,30)
InChIKeySPZWPVDTLMZNBA-UHFFFAOYSA-N
XLogP3.99
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.99
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-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide (CID 20786071) is N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide is COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is SPZWPVDTLMZNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-32-22-11-10-18(15-27-22)20-12-13-26-24(30-20)28-14-16-6-8-17(9-7-16)23(31)29-21-5-3-2-4-19(21)25/h2-13,15H,14,25H2,1H3,(H,29,31)(H,26,28,30).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 3.99, 7 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-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 20786071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).