5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine

C18H23N7O — CID 86302749

IUPAC5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCCC3)n2)cn1
InChIInChI=1S/C18H23N7O/c19-17-20-8-12(9-21-17)15-7-16(25-10-14-6-13(25)11-26-14)23-18(22-15)24-4-2-1-3-5-24/h7-9,13-14H,1-6,10-11H2,(H2,19,20,21)/t13-,14-/m0/s1
InChIKeyRMLFLKQCHUVVOG-KBPBESRZSA-N
MW353.43 g/mol
LogP1.48
Rot. Bonds3

About 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine

5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 86302749) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine
PubChem CID86302749
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCCC3)n2)cn1
InChIInChI=1S/C18H23N7O/c19-17-20-8-12(9-21-17)15-7-16(25-10-14-6-13(25)11-26-14)23-18(22-15)24-4-2-1-3-5-24/h7-9,13-14H,1-6,10-11H2,(H2,19,20,21)/t13-,14-/m0/s1
InChIKeyRMLFLKQCHUVVOG-KBPBESRZSA-N
XLogP1.48
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine (CID 86302749) is 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCCC3)n2)cn1.
What is the InChIKey of 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is RMLFLKQCHUVVOG-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N7O/c19-17-20-8-12(9-21-17)15-7-16(25-10-14-6-13(25)11-26-14)23-18(22-15)24-4-2-1-3-5-24/h7-9,13-14H,1-6,10-11H2,(H2,19,20,21)/t13-,14-/m0/s1.
What are the key properties of 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine?
5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 353.43 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-piperidin-1-ylpyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 86302749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).