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

C25H28N6O2 — CID 134505813

IUPAC5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine
SMILESCC(Oc1cc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1
InChIInChI=1S/C25H28N6O2/c1-15(20-4-2-3-9-27-20)33-22-10-17(12-28-24(22)26)21-11-23(30-25(29-21)16-5-6-16)31-13-19-8-7-18(31)14-32-19/h2-4,9-12,15-16,18-19H,5-8,13-14H2,1H3,(H2,26,28)/t15?,18-,19-/m0/s1
InChIKeyVVZSHLNKUBLENY-IROOXBOJSA-N
MW444.54 g/mol
LogP3.90
Rot. Bonds6

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

5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine (PubChem CID 134505813) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine
PubChem CID134505813
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine
SMILESCC(Oc1cc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1
InChIInChI=1S/C25H28N6O2/c1-15(20-4-2-3-9-27-20)33-22-10-17(12-28-24(22)26)21-11-23(30-25(29-21)16-5-6-16)31-13-19-8-7-18(31)14-32-19/h2-4,9-12,15-16,18-19H,5-8,13-14H2,1H3,(H2,26,28)/t15?,18-,19-/m0/s1
InChIKeyVVZSHLNKUBLENY-IROOXBOJSA-N
XLogP3.90
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine (CID 134505813) is 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine is CC(Oc1cc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1.
What is the InChIKey of 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine?
The InChIKey is VVZSHLNKUBLENY-IROOXBOJSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15(20-4-2-3-9-27-20)33-22-10-17(12-28-24(22)26)21-11-23(30-25(29-21)16-5-6-16)31-13-19-8-7-18(31)14-32-19/h2-4,9-12,15-16,18-19H,5-8,13-14H2,1H3,(H2,26,28)/t15?,18-,19-/m0/s1.
What are the key properties of 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine?
5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine has a molecular weight of 444.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine is sourced from PubChem (CID 134505813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).