Chk1-IN-6

C₁₆H₁₈F₃N₇ — CID 151560111

About Chk1-IN-6

Chk1-IN-6 (PubChem CID 151560111) has the molecular formula C₁₆H₁₈F₃N₇ and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: Chk1-IN-6
• PubChem CID: 151560111
• Molecular Formula: C₁₆H₁₈F₃N₇
• Molecular Weight: 365.36 g/mol
• Exact Mass: 365.16
• IUPAC Name: 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
• SMILES: CC(C)(N)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N7/c1-15(2,21)5-6-22-13-12(16(17,18)19)9-24-14(26-13)25-11-4-3-10(7-20)23-8-11/h3-4,8-9H,5-6,21H2,1-2H3,(H2,22,24,25,26)
• InChIKey: QCHCXIAOYLDHOY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.36
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Chk1-IN-6?

The IUPAC name of Chk1-IN-6 (CID 151560111) is 5-[[4-[(3-amino-3-methylbutyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for Chk1-IN-6?

The canonical SMILES for Chk1-IN-6 is CC(C)(N)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F.

What is the InChIKey of Chk1-IN-6?

The InChIKey is QCHCXIAOYLDHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7/c1-15(2,21)5-6-22-13-12(16(17,18)19)9-24-14(26-13)25-11-4-3-10(7-20)23-8-11/h3-4,8-9H,5-6,21H2,1-2H3,(H2,22,24,25,26).

What are the key properties of Chk1-IN-6?

Chk1-IN-6 has a molecular weight of 365.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Chk1-IN-6 is sourced from PubChem (CID 151560111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151560111 — identifiers, structure, computed properties (public domain)

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