N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide

C28H30N8O — CID 44570807

IUPACN-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCN1CCN(c2ccc(-c3ccnc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cn2)CC1
InChIInChI=1S/C28H30N8O/c1-35-14-16-36(17-15-35)26-11-10-22(19-31-26)24-12-13-30-28(34-24)32-18-20-6-8-21(9-7-20)27(37)33-25-5-3-2-4-23(25)29/h2-13,19H,14-18,29H2,1H3,(H,33,37)(H,30,32,34)
InChIKeyFAXVPGVAXAHKSU-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.74
Rot. Bonds7

About N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570807) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570807
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC NameN-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCN1CCN(c2ccc(-c3ccnc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cn2)CC1
InChIInChI=1S/C28H30N8O/c1-35-14-16-36(17-15-35)26-11-10-22(19-31-26)24-12-13-30-28(34-24)32-18-20-6-8-21(9-7-20)27(37)33-25-5-3-2-4-23(25)29/h2-13,19H,14-18,29H2,1H3,(H,33,37)(H,30,32,34)
InChIKeyFAXVPGVAXAHKSU-UHFFFAOYSA-N
XLogP3.74
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.74
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-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570807) is N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is CN1CCN(c2ccc(-c3ccnc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cn2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is FAXVPGVAXAHKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-35-14-16-36(17-15-35)26-11-10-22(19-31-26)24-12-13-30-28(34-24)32-18-20-6-8-21(9-7-20)27(37)33-25-5-3-2-4-23(25)29/h2-13,19H,14-18,29H2,1H3,(H,33,37)(H,30,32,34).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 3.74, 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-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).