(3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

C26H25F3N8O — CID 118388152

IUPAC(3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3nc(F)cc(F)c3F)c2)nc2cncc(C3CCC3)c12
InChIInChI=1S/C26H25F3N8O/c27-16-9-20(28)35-26(23(16)29)36-21-8-14(4-7-32-21)24-34-18-11-31-10-15(13-2-1-3-13)22(18)25(37-24)33-17-5-6-30-12-19(17)38/h4,7-11,13,17,19,30,38H,1-3,5-6,12H2,(H,32,35,36)(H,33,34,37)/t17-,19-/m1/s1
InChIKeyCSGRUKFPTIXXJN-IEBWSBKVSA-N
MW522.54 g/mol
LogP4.04
Rot. Bonds6

About (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol

(3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388152) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID118388152
Molecular FormulaC26H25F3N8O
Molecular Weight522.54 g/mol
Exact Mass522.21
IUPAC Name(3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3nc(F)cc(F)c3F)c2)nc2cncc(C3CCC3)c12
InChIInChI=1S/C26H25F3N8O/c27-16-9-20(28)35-26(23(16)29)36-21-8-14(4-7-32-21)24-34-18-11-31-10-15(13-2-1-3-13)22(18)25(37-24)33-17-5-6-30-12-19(17)38/h4,7-11,13,17,19,30,38H,1-3,5-6,12H2,(H,32,35,36)(H,33,34,37)/t17-,19-/m1/s1
InChIKeyCSGRUKFPTIXXJN-IEBWSBKVSA-N
XLogP4.04
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388152) is (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is O[C@@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3nc(F)cc(F)c3F)c2)nc2cncc(C3CCC3)c12.
What is the InChIKey of (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is CSGRUKFPTIXXJN-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H25F3N8O/c27-16-9-20(28)35-26(23(16)29)36-21-8-14(4-7-32-21)24-34-18-11-31-10-15(13-2-1-3-13)22(18)25(37-24)33-17-5-6-30-12-19(17)38/h4,7-11,13,17,19,30,38H,1-3,5-6,12H2,(H,32,35,36)(H,33,34,37)/t17-,19-/m1/s1.
What are the key properties of (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
(3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 522.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-cyclobutyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).