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

C26H23FN8O — CID 118388196

IUPAC(3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncccc3F)c2)nc2cncc(C3=CC=C3)c12
InChIInChI=1S/C26H23FN8O/c27-18-5-2-8-31-25(18)34-22-11-16(6-10-30-22)24-33-20-13-29-12-17(15-3-1-4-15)23(20)26(35-24)32-19-7-9-28-14-21(19)36/h1-6,8,10-13,19,21,28,36H,7,9,14H2,(H,30,31,34)(H,32,33,35)/t19-,21+/m1/s1
InChIKeyPZKKYKVRBWTQSD-CTNGQTDRSA-N
MW482.52 g/mol
LogP3.45
Rot. Bonds6

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

(3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388196) has the molecular formula C26H23FN8O and a molecular weight of 482.52 g/mol. Its IUPAC name is (3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID118388196
Molecular FormulaC26H23FN8O
Molecular Weight482.52 g/mol
Exact Mass482.20
IUPAC Name(3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncccc3F)c2)nc2cncc(C3=CC=C3)c12
InChIInChI=1S/C26H23FN8O/c27-18-5-2-8-31-25(18)34-22-11-16(6-10-30-22)24-33-20-13-29-12-17(15-3-1-4-15)23(20)26(35-24)32-19-7-9-28-14-21(19)36/h1-6,8,10-13,19,21,28,36H,7,9,14H2,(H,30,31,34)(H,32,33,35)/t19-,21+/m1/s1
InChIKeyPZKKYKVRBWTQSD-CTNGQTDRSA-N
XLogP3.45
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-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-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388196) is (3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-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-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-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(Nc3ncccc3F)c2)nc2cncc(C3=CC=C3)c12.
What is the InChIKey of (3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is PZKKYKVRBWTQSD-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H23FN8O/c27-18-5-2-8-31-25(18)34-22-11-16(6-10-30-22)24-33-20-13-29-12-17(15-3-1-4-15)23(20)26(35-24)32-19-7-9-28-14-21(19)36/h1-6,8,10-13,19,21,28,36H,7,9,14H2,(H,30,31,34)(H,32,33,35)/t19-,21+/m1/s1.
What are the key properties of (3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
(3S,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 482.52 g/mol, XLogP of 3.45, 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-(cyclobutadienyl)-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).