4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol

C26H38N4O3 — CID 137420346

IUPAC4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol
SMILESCC[C@H](C)Nc1ncc2c(OCC34CCC(O)(CC3)CC4)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H38N4O3/c1-3-17(2)29-24-28-15-21-22(30-24)20(18-4-6-19(31)7-5-18)14-27-23(21)33-16-25-8-11-26(32,12-9-25)13-10-25/h14-15,17-19,31-32H,3-13,16H2,1-2H3,(H,28,29,30)/t17-,18?,19?,25?,26?/m0/s1
InChIKeyJEBZCTXIYGIYSF-FHDYMQNMSA-N
MW454.62 g/mol
LogP4.72
Rot. Bonds7

About 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol

4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol (PubChem CID 137420346) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol.

Molecular Properties

Compound Name4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol
PubChem CID137420346
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol
SMILESCC[C@H](C)Nc1ncc2c(OCC34CCC(O)(CC3)CC4)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H38N4O3/c1-3-17(2)29-24-28-15-21-22(30-24)20(18-4-6-19(31)7-5-18)14-27-23(21)33-16-25-8-11-26(32,12-9-25)13-10-25/h14-15,17-19,31-32H,3-13,16H2,1-2H3,(H,28,29,30)/t17-,18?,19?,25?,26?/m0/s1
InChIKeyJEBZCTXIYGIYSF-FHDYMQNMSA-N
XLogP4.72
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol with MolForge

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Related Compounds

4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120191
4-[2-[[(2R)-butan-2-yl]amino]-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120196
4-[5-ethoxy-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420172
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155100440
4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137419878
4-[5-(1-methylsulfonylpiperidin-4-yl)oxy-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420276
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137419907
4-[5-piperidin-4-yloxy-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120004
4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420267
N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide
CID 137420302
4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120228
4-[5-ethoxy-2-[(2R)-3-methoxy-2-methylpropyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 162058042

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol?
The IUPAC name of 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol (CID 137420346) is 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol.
What is the SMILES notation for 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol?
The canonical SMILES for 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol is CC[C@H](C)Nc1ncc2c(OCC34CCC(O)(CC3)CC4)ncc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol?
The InChIKey is JEBZCTXIYGIYSF-FHDYMQNMSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-3-17(2)29-24-28-15-21-22(30-24)20(18-4-6-19(31)7-5-18)14-27-23(21)33-16-25-8-11-26(32,12-9-25)13-10-25/h14-15,17-19,31-32H,3-13,16H2,1-2H3,(H,28,29,30)/t17-,18?,19?,25?,26?/m0/s1.
What are the key properties of 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol?
4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol has a molecular weight of 454.62 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol is sourced from PubChem (CID 137420346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).