4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C56H77N11O2 — CID 144944350

IUPAC4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(NC4CCN(C)CC4OC4CCC(n5cc(-c6ccc(NC7CCCCC7)cc6)c6cnc(NCCCC)nc65)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C56H77N11O2/c1-4-6-30-57-55-59-33-47-49(35-66(53(47)63-55)43-21-25-45(68)26-22-43)39-15-19-42(20-16-39)62-51-29-32-65(3)37-52(51)69-46-27-23-44(24-28-46)67-36-50(48-34-60-56(64-54(48)67)58-31-7-5-2)38-13-17-41(18-14-38)61-40-11-9-8-10-12-40/h13-20,33-36,40,43-46,51-52,61-62,68H,4-12,21-32,37H2,1-3H3,(H,57,59,63)(H,58,60,64)
InChIKeyYKXBFXMIOMCEGH-UHFFFAOYSA-N
MW936.31 g/mol
LogP11.84
Rot. Bonds18

About 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 144944350) has the molecular formula C56H77N11O2 and a molecular weight of 936.31 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID144944350
Molecular FormulaC56H77N11O2
Molecular Weight936.31 g/mol
Exact Mass935.63
IUPAC Name4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(NC4CCN(C)CC4OC4CCC(n5cc(-c6ccc(NC7CCCCC7)cc6)c6cnc(NCCCC)nc65)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C56H77N11O2/c1-4-6-30-57-55-59-33-47-49(35-66(53(47)63-55)43-21-25-45(68)26-22-43)39-15-19-42(20-16-39)62-51-29-32-65(3)37-52(51)69-46-27-23-44(24-28-46)67-36-50(48-34-60-56(64-54(48)67)58-31-7-5-2)38-13-17-41(18-14-38)61-40-11-9-8-10-12-40/h13-20,33-36,40,43-46,51-52,61-62,68H,4-12,21-32,37H2,1-3H3,(H,57,59,63)(H,58,60,64)
InChIKeyYKXBFXMIOMCEGH-UHFFFAOYSA-N
XLogP11.84
TPSA142.24 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.31
LogP ≤ 511.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

2-Methyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 5311109
2-[4-(4-Fluoro-phenylamino)-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl-tetrahydro-furan-3,4-diol
CID 9802216
trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 73425588
(1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 9952948
2-(4-Cyclohexylamino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydro-furan-3,4-diol
CID 10525523
2-Aminomethyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 10645621
(1R,2R,3R)-2-(5-Phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 11668212
1-{4-[7-(2-hydroxyethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599029
1-{4-[4-Morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601278
1-{4-[7-(2-{[2-(Dimethylamino)ethyl]amino}ethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601448
4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433464
4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433470

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 144944350) is 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(NC4CCN(C)CC4OC4CCC(n5cc(-c6ccc(NC7CCCCC7)cc6)c6cnc(NCCCC)nc65)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is YKXBFXMIOMCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H77N11O2/c1-4-6-30-57-55-59-33-47-49(35-66(53(47)63-55)43-21-25-45(68)26-22-43)39-15-19-42(20-16-39)62-51-29-32-65(3)37-52(51)69-46-27-23-44(24-28-46)67-36-50(48-34-60-56(64-54(48)67)58-31-7-5-2)38-13-17-41(18-14-38)61-40-11-9-8-10-12-40/h13-20,33-36,40,43-46,51-52,61-62,68H,4-12,21-32,37H2,1-3H3,(H,57,59,63)(H,58,60,64).
What are the key properties of 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 936.31 g/mol, XLogP of 11.84, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-[[3-[4-[2-(butylamino)-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-1-methylpiperidin-4-yl]amino]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 144944350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).