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

C26H26F2N8O — CID 118388388

IUPAC4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESOC1CNCCC1Nc1nc(-c2ccnc(Nc3nc(F)ccc3F)c2)nc2cncc(C3CCC3)c12
InChIInChI=1S/C26H26F2N8O/c27-17-4-5-21(28)34-25(17)35-22-10-15(6-9-31-22)24-33-19-12-30-11-16(14-2-1-3-14)23(19)26(36-24)32-18-7-8-29-13-20(18)37/h4-6,9-12,14,18,20,29,37H,1-3,7-8,13H2,(H,31,34,35)(H,32,33,36)
InChIKeyGJEINZSXLIOZSA-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.91
Rot. Bonds6

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

4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388388) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID118388388
Molecular FormulaC26H26F2N8O
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESOC1CNCCC1Nc1nc(-c2ccnc(Nc3nc(F)ccc3F)c2)nc2cncc(C3CCC3)c12
InChIInChI=1S/C26H26F2N8O/c27-17-4-5-21(28)34-25(17)35-22-10-15(6-9-31-22)24-33-19-12-30-11-16(14-2-1-3-14)23(19)26(36-24)32-18-7-8-29-13-20(18)37/h4-6,9-12,14,18,20,29,37H,1-3,7-8,13H2,(H,31,34,35)(H,32,33,36)
InChIKeyGJEINZSXLIOZSA-UHFFFAOYSA-N
XLogP3.91
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The IUPAC name of 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388388) is 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol.
What is the SMILES notation for 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The canonical SMILES for 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is OC1CNCCC1Nc1nc(-c2ccnc(Nc3nc(F)ccc3F)c2)nc2cncc(C3CCC3)c12.
What is the InChIKey of 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is GJEINZSXLIOZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O/c27-17-4-5-21(28)34-25(17)35-22-10-15(6-9-31-22)24-33-19-12-30-11-16(14-2-1-3-14)23(19)26(36-24)32-18-7-8-29-13-20(18)37/h4-6,9-12,14,18,20,29,37H,1-3,7-8,13H2,(H,31,34,35)(H,32,33,36).
What are the key properties of 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol has a molecular weight of 504.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclobutyl-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).