(2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide

C26H30N8O2 — CID 164515106

IUPAC(2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESC[C@@H](CN[C@H](C(=O)Nc1ccc(N2CCN(C)C(=O)C2)cn1)c1cnn(C)c1)c1ccc(C#N)cc1
InChIInChI=1S/C26H30N8O2/c1-18(20-6-4-19(12-27)5-7-20)13-29-25(21-14-30-33(3)16-21)26(36)31-23-9-8-22(15-28-23)34-11-10-32(2)24(35)17-34/h4-9,14-16,18,25,29H,10-11,13,17H2,1-3H3,(H,28,31,36)/t18-,25-/m0/s1
InChIKeySTRXYQWDVXGLBM-BVZFJXPGSA-N
MW486.58 g/mol
LogP2.04
Rot. Bonds8

About (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide

(2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 164515106) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide
PubChem CID164515106
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name(2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESC[C@@H](CN[C@H](C(=O)Nc1ccc(N2CCN(C)C(=O)C2)cn1)c1cnn(C)c1)c1ccc(C#N)cc1
InChIInChI=1S/C26H30N8O2/c1-18(20-6-4-19(12-27)5-7-20)13-29-25(21-14-30-33(3)16-21)26(36)31-23-9-8-22(15-28-23)34-11-10-32(2)24(35)17-34/h4-9,14-16,18,25,29H,10-11,13,17H2,1-3H3,(H,28,31,36)/t18-,25-/m0/s1
InChIKeySTRXYQWDVXGLBM-BVZFJXPGSA-N
XLogP2.04
TPSA119.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 164515106) is (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide is C[C@@H](CN[C@H](C(=O)Nc1ccc(N2CCN(C)C(=O)C2)cn1)c1cnn(C)c1)c1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is STRXYQWDVXGLBM-BVZFJXPGSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-18(20-6-4-19(12-27)5-7-20)13-29-25(21-14-30-33(3)16-21)26(36)31-23-9-8-22(15-28-23)34-11-10-32(2)24(35)17-34/h4-9,14-16,18,25,29H,10-11,13,17H2,1-3H3,(H,28,31,36)/t18-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide?
(2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 486.58 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-methyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 164515106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).