(3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C17H19FN6O — CID 139580398

IUPAC(3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCC(F)C1
InChIInChI=1S/C17H19FN6O/c18-14-2-1-5-24(10-14)15(25)12-6-21-16(22-7-12)23-17(3-4-17)13-8-19-11-20-9-13/h6-9,11,14H,1-5,10H2,(H,21,22,23)
InChIKeyAVHJIXAHJDRQRB-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.94
Rot. Bonds4

About (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

(3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 139580398) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID139580398
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name(3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCC(F)C1
InChIInChI=1S/C17H19FN6O/c18-14-2-1-5-24(10-14)15(25)12-6-21-16(22-7-12)23-17(3-4-17)13-8-19-11-20-9-13/h6-9,11,14H,1-5,10H2,(H,21,22,23)
InChIKeyAVHJIXAHJDRQRB-UHFFFAOYSA-N
XLogP1.94
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 139580398) is (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCC(F)C1.
What is the InChIKey of (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is AVHJIXAHJDRQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O/c18-14-2-1-5-24(10-14)15(25)12-6-21-16(22-7-12)23-17(3-4-17)13-8-19-11-20-9-13/h6-9,11,14H,1-5,10H2,(H,21,22,23).
What are the key properties of (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
(3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 342.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).