N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C64H83F2N11O12S — CID 176733064

IUPACN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOCCOCCOCCOCCOCCOCCOCCOCCON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C64H83F2N11O12S/c1-73(26-10-17-57(78)75-27-9-14-52(47-75)76-61-58(60(68)69-48-70-61)59(71-76)49-18-21-54(22-19-49)89-53-15-7-4-8-16-53)28-29-80-30-31-81-32-33-82-34-35-83-36-37-84-38-39-85-40-41-86-42-43-87-44-45-88-74(2)63(79)77-64(24-11-25-67,50-12-5-3-6-13-50)90-62(72-77)55-46-51(65)20-23-56(55)66/h3-8,10,12-13,15-23,46,48,52H,9,11,14,24-45,47,67H2,1-2H3,(H2,68,69,70)/b17-10+/t52-,64?/m1/s1
InChIKeyJYKWPBQRFMJFGI-SPUYLLOMSA-N
MW1268.50 g/mol
LogP7.92
Rot. Bonds40

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 176733064) has the molecular formula C64H83F2N11O12S and a molecular weight of 1268.50 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID176733064
Molecular FormulaC64H83F2N11O12S
Molecular Weight1268.50 g/mol
Exact Mass1267.59
IUPAC NameN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOCCOCCOCCOCCOCCOCCOCCOCCON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C64H83F2N11O12S/c1-73(26-10-17-57(78)75-27-9-14-52(47-75)76-61-58(60(68)69-48-70-61)59(71-76)49-18-21-54(22-19-49)89-53-15-7-4-8-16-53)28-29-80-30-31-81-32-33-82-34-35-83-36-37-84-38-39-85-40-41-86-42-43-87-44-45-88-74(2)63(79)77-64(24-11-25-67,50-12-5-3-6-13-50)90-62(72-77)55-46-51(65)20-23-56(55)66/h3-8,10,12-13,15-23,46,48,52H,9,11,14,24-45,47,67H2,1-2H3,(H2,68,69,70)/b17-10+/t52-,64?/m1/s1
InChIKeyJYKWPBQRFMJFGI-SPUYLLOMSA-N
XLogP7.92
TPSA247.40 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.50
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 176733064) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOCCOCCOCCOCCOCCOCCOCCOCCON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is JYKWPBQRFMJFGI-SPUYLLOMSA-N. The full InChI is InChI=1S/C64H83F2N11O12S/c1-73(26-10-17-57(78)75-27-9-14-52(47-75)76-61-58(60(68)69-48-70-61)59(71-76)49-18-21-54(22-19-49)89-53-15-7-4-8-16-53)28-29-80-30-31-81-32-33-82-34-35-83-36-37-84-38-39-85-40-41-86-42-43-87-44-45-88-74(2)63(79)77-64(24-11-25-67,50-12-5-3-6-13-50)90-62(72-77)55-46-51(65)20-23-56(55)66/h3-8,10,12-13,15-23,46,48,52H,9,11,14,24-45,47,67H2,1-2H3,(H2,68,69,70)/b17-10+/t52-,64?/m1/s1.
What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 1268.50 g/mol, XLogP of 7.92, 40 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 176733064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).