1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol

C24H27F5N6O — CID 154687033

IUPAC1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol
SMILESCC(C)c1cc(-c2ccc(NCC(O)C(F)(F)F)c(F)c2)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C24H27F5N6O/c1-12(2)16-7-19(13-3-4-18(17(26)5-13)31-11-21(36)24(27,28)29)34-20-10-32-23(35-22(16)20)33-15-6-14(25)8-30-9-15/h3-5,7,10,12,14-15,21,30-31,36H,6,8-9,11H2,1-2H3,(H,32,33,35)/t14-,15-,21?/m0/s1
InChIKeyGDTUZRGFZPRXBO-CJUKTHODSA-N
MW510.51 g/mol
LogP4.40
Rot. Bonds7

About 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol

1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol (PubChem CID 154687033) has the molecular formula C24H27F5N6O and a molecular weight of 510.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol
PubChem CID154687033
Molecular FormulaC24H27F5N6O
Molecular Weight510.51 g/mol
Exact Mass510.22
IUPAC Name1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol
SMILESCC(C)c1cc(-c2ccc(NCC(O)C(F)(F)F)c(F)c2)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C24H27F5N6O/c1-12(2)16-7-19(13-3-4-18(17(26)5-13)31-11-21(36)24(27,28)29)34-20-10-32-23(35-22(16)20)33-15-6-14(25)8-30-9-15/h3-5,7,10,12,14-15,21,30-31,36H,6,8-9,11H2,1-2H3,(H,32,33,35)/t14-,15-,21?/m0/s1
InChIKeyGDTUZRGFZPRXBO-CJUKTHODSA-N
XLogP4.40
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol (CID 154687033) is 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol is CC(C)c1cc(-c2ccc(NCC(O)C(F)(F)F)c(F)c2)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12.
What is the InChIKey of 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol?
The InChIKey is GDTUZRGFZPRXBO-CJUKTHODSA-N. The full InChI is InChI=1S/C24H27F5N6O/c1-12(2)16-7-19(13-3-4-18(17(26)5-13)31-11-21(36)24(27,28)29)34-20-10-32-23(35-22(16)20)33-15-6-14(25)8-30-9-15/h3-5,7,10,12,14-15,21,30-31,36H,6,8-9,11H2,1-2H3,(H,32,33,35)/t14-,15-,21?/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol has a molecular weight of 510.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol is sourced from PubChem (CID 154687033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).