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

C26H27FN8O — CID 118388177

IUPAC4-[[5-cyclobutyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESOC1CNCCC1Nc1nc(-c2ccnc(Nc3ncccc3F)c2)nc2cncc(C3CCC3)c12
InChIInChI=1S/C26H27FN8O/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/h2,5-6,8,10-13,15,19,21,28,36H,1,3-4,7,9,14H2,(H,30,31,34)(H,32,33,35)
InChIKeyULCIRQATEQTCAJ-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.77
Rot. Bonds6

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

4-[[5-cyclobutyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (PubChem CID 118388177) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[[5-cyclobutyl-2-[2-[(3-fluoro-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-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
PubChem CID118388177
Molecular FormulaC26H27FN8O
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name4-[[5-cyclobutyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol
SMILESOC1CNCCC1Nc1nc(-c2ccnc(Nc3ncccc3F)c2)nc2cncc(C3CCC3)c12
InChIInChI=1S/C26H27FN8O/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/h2,5-6,8,10-13,15,19,21,28,36H,1,3-4,7,9,14H2,(H,30,31,34)(H,32,33,35)
InChIKeyULCIRQATEQTCAJ-UHFFFAOYSA-N
XLogP3.77
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclobutyl-2-[2-[(3-fluoro-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-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol (CID 118388177) is 4-[[5-cyclobutyl-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 4-[[5-cyclobutyl-2-[2-[(3-fluoro-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-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is OC1CNCCC1Nc1nc(-c2ccnc(Nc3ncccc3F)c2)nc2cncc(C3CCC3)c12.
What is the InChIKey of 4-[[5-cyclobutyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
The InChIKey is ULCIRQATEQTCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O/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/h2,5-6,8,10-13,15,19,21,28,36H,1,3-4,7,9,14H2,(H,30,31,34)(H,32,33,35).
What are the key properties of 4-[[5-cyclobutyl-2-[2-[(3-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol?
4-[[5-cyclobutyl-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 486.56 g/mol, XLogP of 3.77, 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-fluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-3-ol is sourced from PubChem (CID 118388177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).