N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide

C25H22N8O — CID 18342777

IUPACN-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2ccc3c(c2)ncn3-c2ccnc(N[C@@H](C)c3ccccc3)n2)n1
InChIInChI=1S/C25H22N8O/c1-16(18-6-4-3-5-7-18)29-24-27-13-11-23(32-24)33-15-28-21-14-19(8-9-22(21)33)20-10-12-26-25(31-20)30-17(2)34/h3-16H,1-2H3,(H,27,29,32)(H,26,30,31,34)/t16-/m0/s1
InChIKeyBGIISKHPHZVBIJ-INIZCTEOSA-N
MW450.51 g/mol
LogP4.40
Rot. Bonds6

About N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide

N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide (PubChem CID 18342777) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
PubChem CID18342777
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC NameN-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2ccc3c(c2)ncn3-c2ccnc(N[C@@H](C)c3ccccc3)n2)n1
InChIInChI=1S/C25H22N8O/c1-16(18-6-4-3-5-7-18)29-24-27-13-11-23(32-24)33-15-28-21-14-19(8-9-22(21)33)20-10-12-26-25(31-20)30-17(2)34/h3-16H,1-2H3,(H,27,29,32)(H,26,30,31,34)/t16-/m0/s1
InChIKeyBGIISKHPHZVBIJ-INIZCTEOSA-N
XLogP4.40
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide (CID 18342777) is N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide is CC(=O)Nc1nccc(-c2ccc3c(c2)ncn3-c2ccnc(N[C@@H](C)c3ccccc3)n2)n1.
What is the InChIKey of N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide?
The InChIKey is BGIISKHPHZVBIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22N8O/c1-16(18-6-4-3-5-7-18)29-24-27-13-11-23(32-24)33-15-28-21-14-19(8-9-22(21)33)20-10-12-26-25(31-20)30-17(2)34/h3-16H,1-2H3,(H,27,29,32)(H,26,30,31,34)/t16-/m0/s1.
What are the key properties of N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide?
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide has a molecular weight of 450.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 18342777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).