3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C29H30N6O2 — CID 44532681

IUPAC3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C29H30N6O2/c36-28(30-17-20-35-18-4-5-19-35)22-7-6-8-24(21-22)33-29-31-16-15-27(34-29)32-23-11-13-26(14-12-23)37-25-9-2-1-3-10-25/h1-3,6-16,21H,4-5,17-20H2,(H,30,36)(H2,31,32,33,34)
InChIKeyVBWIQHWXVXKXCV-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.58
Rot. Bonds10

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

3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 44532681) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID44532681
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C29H30N6O2/c36-28(30-17-20-35-18-4-5-19-35)22-7-6-8-24(21-22)33-29-31-16-15-27(34-29)32-23-11-13-26(14-12-23)37-25-9-2-1-3-10-25/h1-3,6-16,21H,4-5,17-20H2,(H,30,36)(H2,31,32,33,34)
InChIKeyVBWIQHWXVXKXCV-UHFFFAOYSA-N
XLogP5.58
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 44532681) is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.
What is the InChIKey of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is VBWIQHWXVXKXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c36-28(30-17-20-35-18-4-5-19-35)22-7-6-8-24(21-22)33-29-31-16-15-27(34-29)32-23-11-13-26(14-12-23)37-25-9-2-1-3-10-25/h1-3,6-16,21H,4-5,17-20H2,(H,30,36)(H2,31,32,33,34).
What are the key properties of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 494.60 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 44532681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).