3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide

C26H31N5O — CID 25127664

IUPAC3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
SMILESCCc1ccnc(Nc2cc(C(=O)Nc3ccc(CCN4CCCC4)cc3)ccc2C)n1
InChIInChI=1S/C26H31N5O/c1-3-22-12-14-27-26(29-22)30-24-18-21(9-6-19(24)2)25(32)28-23-10-7-20(8-11-23)13-17-31-15-4-5-16-31/h6-12,14,18H,3-5,13,15-17H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyXFQDXOJQSYUEMO-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.98
Rot. Bonds8

About 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide

3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide (PubChem CID 25127664) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
PubChem CID25127664
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
SMILESCCc1ccnc(Nc2cc(C(=O)Nc3ccc(CCN4CCCC4)cc3)ccc2C)n1
InChIInChI=1S/C26H31N5O/c1-3-22-12-14-27-26(29-22)30-24-18-21(9-6-19(24)2)25(32)28-23-10-7-20(8-11-23)13-17-31-15-4-5-16-31/h6-12,14,18H,3-5,13,15-17H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyXFQDXOJQSYUEMO-UHFFFAOYSA-N
XLogP4.98
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide?
The IUPAC name of 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide (CID 25127664) is 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide?
The canonical SMILES for 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide is CCc1ccnc(Nc2cc(C(=O)Nc3ccc(CCN4CCCC4)cc3)ccc2C)n1.
What is the InChIKey of 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide?
The InChIKey is XFQDXOJQSYUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-3-22-12-14-27-26(29-22)30-24-18-21(9-6-19(24)2)25(32)28-23-10-7-20(8-11-23)13-17-31-15-4-5-16-31/h6-12,14,18H,3-5,13,15-17H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide?
3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide has a molecular weight of 429.57 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide is sourced from PubChem (CID 25127664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).