4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine

C17H22FN7O — CID 167346802

IUPAC4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2nccc(OCC3(F)CCNCC3)n2)cn1
InChIInChI=1S/C17H22FN7O/c1-16(2,19-3)25-11-13(10-22-25)23-15-21-7-4-14(24-15)26-12-17(18)5-8-20-9-6-17/h4,7,10-11,20H,5-6,8-9,12H2,1-2H3,(H,21,23,24)
InChIKeyIGMSOOCZSUATNB-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.50
Rot. Bonds6

About 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine

4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 167346802) has the molecular formula C17H22FN7O and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID167346802
Molecular FormulaC17H22FN7O
Molecular Weight359.41 g/mol
Exact Mass359.19
IUPAC Name4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2nccc(OCC3(F)CCNCC3)n2)cn1
InChIInChI=1S/C17H22FN7O/c1-16(2,19-3)25-11-13(10-22-25)23-15-21-7-4-14(24-15)26-12-17(18)5-8-20-9-6-17/h4,7,10-11,20H,5-6,8-9,12H2,1-2H3,(H,21,23,24)
InChIKeyIGMSOOCZSUATNB-UHFFFAOYSA-N
XLogP2.50
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine (CID 167346802) is 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine is [C-]#[N+]C(C)(C)n1cc(Nc2nccc(OCC3(F)CCNCC3)n2)cn1.
What is the InChIKey of 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is IGMSOOCZSUATNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN7O/c1-16(2,19-3)25-11-13(10-22-25)23-15-21-7-4-14(24-15)26-12-17(18)5-8-20-9-6-17/h4,7,10-11,20H,5-6,8-9,12H2,1-2H3,(H,21,23,24).
What are the key properties of 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine?
4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 359.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoropiperidin-4-yl)methoxy]-N-[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 167346802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).