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

C26H22F2N8O — CID 118388249

IUPAC(3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3=CC=C3)c12
InChIInChI=1S/C26H22F2N8O/c27-16-9-18(28)25(32-10-16)35-22-8-15(4-7-31-22)24-34-20-12-30-11-17(14-2-1-3-14)23(20)26(36-24)33-19-5-6-29-13-21(19)37/h1-4,7-12,19,21,29,37H,5-6,13H2,(H,31,32,35)(H,33,34,36)/t19-,21-/m1/s1
InChIKeyXZOMKPPSYXNKHL-TZIWHRDSSA-N
MW500.51 g/mol
LogP3.59
Rot. Bonds6

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

(3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388249) has the molecular formula C26H22F2N8O and a molecular weight of 500.51 g/mol. Its IUPAC name is (3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID118388249
Molecular FormulaC26H22F2N8O
Molecular Weight500.51 g/mol
Exact Mass500.19
IUPAC Name(3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1Nc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3=CC=C3)c12
InChIInChI=1S/C26H22F2N8O/c27-16-9-18(28)25(32-10-16)35-22-8-15(4-7-31-22)24-34-20-12-30-11-17(14-2-1-3-14)23(20)26(36-24)33-19-5-6-29-13-21(19)37/h1-4,7-12,19,21,29,37H,5-6,13H2,(H,31,32,35)(H,33,34,36)/t19-,21-/m1/s1
InChIKeyXZOMKPPSYXNKHL-TZIWHRDSSA-N
XLogP3.59
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-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-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388249) is (3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-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-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-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(Nc3ncc(F)cc3F)c2)nc2cncc(C3=CC=C3)c12.
What is the InChIKey of (3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is XZOMKPPSYXNKHL-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H22F2N8O/c27-16-9-18(28)25(32-10-16)35-22-8-15(4-7-31-22)24-34-20-12-30-11-17(14-2-1-3-14)23(20)26(36-24)33-19-5-6-29-13-21(19)37/h1-4,7-12,19,21,29,37H,5-6,13H2,(H,31,32,35)(H,33,34,36)/t19-,21-/m1/s1.
What are the key properties of (3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
(3R,4R)-4-[[5-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 500.51 g/mol, XLogP of 3.59, 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-(cyclobutadienyl)-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).