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

C25H23F3N8O — CID 118388473

IUPAC(3S,4R)-4-[[5-cyclopropyl-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(C3CC3)c12
InChIInChI=1S/C25H23F3N8O/c26-15-8-19(27)34-25(22(15)28)35-20-7-13(3-6-31-20)23-33-17-10-30-9-14(12-1-2-12)21(17)24(36-23)32-16-4-5-29-11-18(16)37/h3,6-10,12,16,18,29,37H,1-2,4-5,11H2,(H,31,34,35)(H,32,33,36)/t16-,18+/m1/s1
InChIKeyAXOCBIIMCJRTJJ-AEFFLSMTSA-N
MW508.51 g/mol
LogP3.65
Rot. Bonds6

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

(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388473) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is (3S,4R)-4-[[5-cyclopropyl-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(3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID118388473
Molecular FormulaC25H23F3N8O
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Name(3S,4R)-4-[[5-cyclopropyl-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(C3CC3)c12
InChIInChI=1S/C25H23F3N8O/c26-15-8-19(27)34-25(22(15)28)35-20-7-13(3-6-31-20)23-33-17-10-30-9-14(12-1-2-12)21(17)24(36-23)32-16-4-5-29-11-18(16)37/h3,6-10,12,16,18,29,37H,1-2,4-5,11H2,(H,31,34,35)(H,32,33,36)/t16-,18+/m1/s1
InChIKeyAXOCBIIMCJRTJJ-AEFFLSMTSA-N
XLogP3.65
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4R)-4-[[5-cyclopropyl-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 (3S,4R)-4-[[5-cyclopropyl-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 (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388473) is (3S,4R)-4-[[5-cyclopropyl-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 (3S,4R)-4-[[5-cyclopropyl-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 (3S,4R)-4-[[5-cyclopropyl-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(C3CC3)c12.
What is the InChIKey of (3S,4R)-4-[[5-cyclopropyl-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 AXOCBIIMCJRTJJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H23F3N8O/c26-15-8-19(27)34-25(22(15)28)35-20-7-13(3-6-31-20)23-33-17-10-30-9-14(12-1-2-12)21(17)24(36-23)32-16-4-5-29-11-18(16)37/h3,6-10,12,16,18,29,37H,1-2,4-5,11H2,(H,31,34,35)(H,32,33,36)/t16-,18+/m1/s1.
What are the key properties of (3S,4R)-4-[[5-cyclopropyl-2-[2-[(3,4,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
(3S,4R)-4-[[5-cyclopropyl-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 508.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-cyclopropyl-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 118388473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).