5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine

C17H19F2N7 — CID 86305123

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H](F)[C@@H](F)C3)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C17H19F2N7/c18-12-7-25(8-13(12)19)15-3-14(10-4-21-16(20)22-5-10)23-17(24-15)26-6-9-1-11(26)2-9/h3-5,9,11-13H,1-2,6-8H2,(H2,20,21,22)/t9?,11?,12-,13+
InChIKeyOGKHCZRYHVKAIN-VXQVPQEFSA-N
MW359.38 g/mol
LogP1.61
Rot. Bonds3

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 86305123) has the molecular formula C17H19F2N7 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID86305123
Molecular FormulaC17H19F2N7
Molecular Weight359.38 g/mol
Exact Mass359.17
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H](F)[C@@H](F)C3)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C17H19F2N7/c18-12-7-25(8-13(12)19)15-3-14(10-4-21-16(20)22-5-10)23-17(24-15)26-6-9-1-11(26)2-9/h3-5,9,11-13H,1-2,6-8H2,(H2,20,21,22)/t9?,11?,12-,13+
InChIKeyOGKHCZRYHVKAIN-VXQVPQEFSA-N
XLogP1.61
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 86305123) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2cc(N3C[C@@H](F)[C@@H](F)C3)nc(N3CC4CC3C4)n2)cn1.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is OGKHCZRYHVKAIN-VXQVPQEFSA-N. The full InChI is InChI=1S/C17H19F2N7/c18-12-7-25(8-13(12)19)15-3-14(10-4-21-16(20)22-5-10)23-17(24-15)26-6-9-1-11(26)2-9/h3-5,9,11-13H,1-2,6-8H2,(H2,20,21,22)/t9?,11?,12-,13+.
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 359.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 86305123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).