5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

C24H29F2N5O2 — CID 154931395

IUPAC5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C34CCC(CC3)CC4)n2)cc1OC(F)F
InChIInChI=1S/C24H29F2N5O2/c25-23(26)33-19-9-15(11-28-21(19)27)18-10-20(31-12-17-2-1-16(31)13-32-17)30-22(29-18)24-6-3-14(4-7-24)5-8-24/h9-11,14,16-17,23H,1-8,12-13H2,(H2,27,28)/t14?,16-,17-,24?/m0/s1
InChIKeyRKRYQQFBHWEKOG-OQGYRMLYSA-N
MW457.53 g/mol
LogP4.31
Rot. Bonds5

About 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 154931395) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID154931395
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C34CCC(CC3)CC4)n2)cc1OC(F)F
InChIInChI=1S/C24H29F2N5O2/c25-23(26)33-19-9-15(11-28-21(19)27)18-10-20(31-12-17-2-1-16(31)13-32-17)30-22(29-18)24-6-3-14(4-7-24)5-8-24/h9-11,14,16-17,23H,1-8,12-13H2,(H2,27,28)/t14?,16-,17-,24?/m0/s1
InChIKeyRKRYQQFBHWEKOG-OQGYRMLYSA-N
XLogP4.31
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 154931395) is 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C34CCC(CC3)CC4)n2)cc1OC(F)F.
What is the InChIKey of 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is RKRYQQFBHWEKOG-OQGYRMLYSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c25-23(26)33-19-9-15(11-28-21(19)27)18-10-20(31-12-17-2-1-16(31)13-32-17)30-22(29-18)24-6-3-14(4-7-24)5-8-24/h9-11,14,16-17,23H,1-8,12-13H2,(H2,27,28)/t14?,16-,17-,24?/m0/s1.
What are the key properties of 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 457.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 154931395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).