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

C24H29N7O2 — CID 135188685

IUPAC5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-[1-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccnn1C
InChIInChI=1S/C24H29N7O2/c1-14(20-7-8-27-30(20)2)33-21-9-16(11-26-23(21)25)19-10-22(29-24(28-19)15-3-4-15)31-12-18-6-5-17(31)13-32-18/h7-11,14-15,17-18H,3-6,12-13H2,1-2H3,(H2,25,26)/t14?,17-,18-/m0/s1
InChIKeyPKRONQKPLSXXHW-UNWPMLMHSA-N
MW447.54 g/mol
LogP3.24
Rot. Bonds6

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

5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-[1-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine (PubChem CID 135188685) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 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-(2-methylpyrazol-3-yl)ethoxy]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-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine
PubChem CID135188685
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-[1-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine
SMILESCC(Oc1cc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccnn1C
InChIInChI=1S/C24H29N7O2/c1-14(20-7-8-27-30(20)2)33-21-9-16(11-26-23(21)25)19-10-22(29-24(28-19)15-3-4-15)31-12-18-6-5-17(31)13-32-18/h7-11,14-15,17-18H,3-6,12-13H2,1-2H3,(H2,25,26)/t14?,17-,18-/m0/s1
InChIKeyPKRONQKPLSXXHW-UNWPMLMHSA-N
XLogP3.24
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-[1-(2-methylpyrazol-3-yl)ethoxy]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-(2-methylpyrazol-3-yl)ethoxy]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-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine (CID 135188685) is 5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-[1-(2-methylpyrazol-3-yl)ethoxy]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-(2-methylpyrazol-3-yl)ethoxy]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-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine is CC(Oc1cc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccnn1C.
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-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine?
The InChIKey is PKRONQKPLSXXHW-UNWPMLMHSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-14(20-7-8-27-30(20)2)33-21-9-16(11-26-23(21)25)19-10-22(29-24(28-19)15-3-4-15)31-12-18-6-5-17(31)13-32-18/h7-11,14-15,17-18H,3-6,12-13H2,1-2H3,(H2,25,26)/t14?,17-,18-/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-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine?
5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-[1-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine has a molecular weight of 447.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine is sourced from PubChem (CID 135188685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).