(1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C28H22N8O — CID 66878287

IUPAC(1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CO6)nc4)ccnc23)c2cn[nH]c2c1
InChIInChI=1S/C28H22N8O/c1-2-21(22-14-32-33-23(22)3-1)26-27(17-6-9-29-10-7-17)34-36-24(8-11-30-28(26)36)18-4-5-25(31-13-18)35-15-20-12-19(35)16-37-20/h1-11,13-14,19-20H,12,15-16H2,(H,32,33)/t19-,20-/m0/s1
InChIKeyDBIQRRVOPQRURW-PMACEKPBSA-N
MW486.54 g/mol
LogP4.37
Rot. Bonds4

About (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 66878287) has the molecular formula C28H22N8O and a molecular weight of 486.54 g/mol. Its IUPAC name is (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID66878287
Molecular FormulaC28H22N8O
Molecular Weight486.54 g/mol
Exact Mass486.19
IUPAC Name(1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CO6)nc4)ccnc23)c2cn[nH]c2c1
InChIInChI=1S/C28H22N8O/c1-2-21(22-14-32-33-23(22)3-1)26-27(17-6-9-29-10-7-17)34-36-24(8-11-30-28(26)36)18-4-5-25(31-13-18)35-15-20-12-19(35)16-37-20/h1-11,13-14,19-20H,12,15-16H2,(H,32,33)/t19-,20-/m0/s1
InChIKeyDBIQRRVOPQRURW-PMACEKPBSA-N
XLogP4.37
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 66878287) is (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane is c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CO6)nc4)ccnc23)c2cn[nH]c2c1.
What is the InChIKey of (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is DBIQRRVOPQRURW-PMACEKPBSA-N. The full InChI is InChI=1S/C28H22N8O/c1-2-21(22-14-32-33-23(22)3-1)26-27(17-6-9-29-10-7-17)34-36-24(8-11-30-28(26)36)18-4-5-25(31-13-18)35-15-20-12-19(35)16-37-20/h1-11,13-14,19-20H,12,15-16H2,(H,32,33)/t19-,20-/m0/s1.
What are the key properties of (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 486.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 66878287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).