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MABHKGPHUAEKLF-UHFFFAOYSA-N

C16H17F3N6S — CID 130419521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCNc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C16H17F3N6S/c1-15(2,7-20)13-23-10(8-4-5-8)12(26-13)25-14-22-6-9(16(17,18)19)11(21-3)24-14/h6,8H,4-5H2,1-3H3,(H2,21,22,24,25)
InChIKeyMABHKGPHUAEKLF-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.42
Rot. Bonds5

About MABHKGPHUAEKLF-UHFFFAOYSA-N

MABHKGPHUAEKLF-UHFFFAOYSA-N (PubChem CID 130419521) has the molecular formula C16H17F3N6S and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound NameMABHKGPHUAEKLF-UHFFFAOYSA-N
PubChem CID130419521
Molecular FormulaC16H17F3N6S
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Name2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCNc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C16H17F3N6S/c1-15(2,7-20)13-23-10(8-4-5-8)12(26-13)25-14-22-6-9(16(17,18)19)11(21-3)24-14/h6,8H,4-5H2,1-3H3,(H2,21,22,24,25)
InChIKeyMABHKGPHUAEKLF-UHFFFAOYSA-N
XLogP4.42
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of MABHKGPHUAEKLF-UHFFFAOYSA-N?
The IUPAC name of MABHKGPHUAEKLF-UHFFFAOYSA-N (CID 130419521) is 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for MABHKGPHUAEKLF-UHFFFAOYSA-N?
The canonical SMILES for MABHKGPHUAEKLF-UHFFFAOYSA-N is CNc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of MABHKGPHUAEKLF-UHFFFAOYSA-N?
The InChIKey is MABHKGPHUAEKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6S/c1-15(2,7-20)13-23-10(8-4-5-8)12(26-13)25-14-22-6-9(16(17,18)19)11(21-3)24-14/h6,8H,4-5H2,1-3H3,(H2,21,22,24,25).
What are the key properties of MABHKGPHUAEKLF-UHFFFAOYSA-N?
MABHKGPHUAEKLF-UHFFFAOYSA-N has a molecular weight of 382.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for MABHKGPHUAEKLF-UHFFFAOYSA-N is sourced from PubChem (CID 130419521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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