3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide

C32H37N7O2 — CID 44532685

IUPAC3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
SMILESCCCN1CCN(CCNC(=O)c2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1
InChIInChI=1S/C32H37N7O2/c1-2-18-38-20-22-39(23-21-38)19-17-33-31(40)25-7-6-8-27(24-25)36-32-34-16-15-30(37-32)35-26-11-13-29(14-12-26)41-28-9-4-3-5-10-28/h3-16,24H,2,17-23H2,1H3,(H,33,40)(H2,34,35,36,37)
InChIKeyRFMTZNWYEKFOMU-UHFFFAOYSA-N
MW551.70 g/mol
LogP5.51
Rot. Bonds12

About 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide

3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide (PubChem CID 44532685) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
PubChem CID44532685
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
SMILESCCCN1CCN(CCNC(=O)c2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1
InChIInChI=1S/C32H37N7O2/c1-2-18-38-20-22-39(23-21-38)19-17-33-31(40)25-7-6-8-27(24-25)36-32-34-16-15-30(37-32)35-26-11-13-29(14-12-26)41-28-9-4-3-5-10-28/h3-16,24H,2,17-23H2,1H3,(H,33,40)(H2,34,35,36,37)
InChIKeyRFMTZNWYEKFOMU-UHFFFAOYSA-N
XLogP5.51
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide (CID 44532685) is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide is CCCN1CCN(CCNC(=O)c2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1.
What is the InChIKey of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is RFMTZNWYEKFOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-2-18-38-20-22-39(23-21-38)19-17-33-31(40)25-7-6-8-27(24-25)36-32-34-16-15-30(37-32)35-26-11-13-29(14-12-26)41-28-9-4-3-5-10-28/h3-16,24H,2,17-23H2,1H3,(H,33,40)(H2,34,35,36,37).
What are the key properties of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide?
3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 551.70 g/mol, XLogP of 5.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 44532685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).