5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile

C26H33FN6O3 — CID 71811250

IUPAC5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile
SMILESCC1(C)C[C@H](Nc2nc(Nc3ccc(OCC4(CO)COC4)c(C#N)c3)ncc2F)C[C@@H]2CCCN21
InChIInChI=1S/C26H33FN6O3/c1-25(2)10-19(9-20-4-3-7-33(20)25)30-23-21(27)12-29-24(32-23)31-18-5-6-22(17(8-18)11-28)36-16-26(13-34)14-35-15-26/h5-6,8,12,19-20,34H,3-4,7,9-10,13-16H2,1-2H3,(H2,29,30,31,32)/t19-,20+/m1/s1
InChIKeyAVPWIUXKJZCBQZ-UXHICEINSA-N
MW496.59 g/mol
LogP3.44
Rot. Bonds8

About 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile

5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile (PubChem CID 71811250) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile
PubChem CID71811250
Molecular FormulaC26H33FN6O3
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Name5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile
SMILESCC1(C)C[C@H](Nc2nc(Nc3ccc(OCC4(CO)COC4)c(C#N)c3)ncc2F)C[C@@H]2CCCN21
InChIInChI=1S/C26H33FN6O3/c1-25(2)10-19(9-20-4-3-7-33(20)25)30-23-21(27)12-29-24(32-23)31-18-5-6-22(17(8-18)11-28)36-16-26(13-34)14-35-15-26/h5-6,8,12,19-20,34H,3-4,7,9-10,13-16H2,1-2H3,(H2,29,30,31,32)/t19-,20+/m1/s1
InChIKeyAVPWIUXKJZCBQZ-UXHICEINSA-N
XLogP3.44
TPSA115.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile?
The IUPAC name of 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile (CID 71811250) is 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile?
The canonical SMILES for 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile is CC1(C)C[C@H](Nc2nc(Nc3ccc(OCC4(CO)COC4)c(C#N)c3)ncc2F)C[C@@H]2CCCN21.
What is the InChIKey of 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile?
The InChIKey is AVPWIUXKJZCBQZ-UXHICEINSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-25(2)10-19(9-20-4-3-7-33(20)25)30-23-21(27)12-29-24(32-23)31-18-5-6-22(17(8-18)11-28)36-16-26(13-34)14-35-15-26/h5-6,8,12,19-20,34H,3-4,7,9-10,13-16H2,1-2H3,(H2,29,30,31,32)/t19-,20+/m1/s1.
What are the key properties of 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile?
5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile has a molecular weight of 496.59 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 71811250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).