N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide

C55H41FN16O3 — CID 155309556

IUPACN-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide
SMILESC#Cc1cnc2cc(-c3c(-c4ccc(Oc5nccc(CCn6c(-c7ccc(NC(=O)C(=C)C)nc7)c(-c7ccc(-c8noc(C9CC9)n8)cc7)c7c(N)ncnc76)n5)c(F)c4)c4c(N)ncnc4n3C)ccc2n1
InChIInChI=1S/C55H41FN16O3/c1-5-35-25-60-39-23-33(12-15-38(39)66-35)46-43(44-48(57)62-26-64-51(44)71(46)4)32-13-16-40(37(56)22-32)74-55-59-20-18-36(67-55)19-21-72-47(34-14-17-41(61-24-34)68-53(73)28(2)3)42(45-49(58)63-27-65-52(45)72)29-6-8-30(9-7-29)50-69-54(75-70-50)31-10-11-31/h1,6-9,12-18,20,22-27,31H,2,10-11,19,21H2,3-4H3,(H2,57,62,64)(H2,58,63,65)(H,61,68,73)
InChIKeyGNLZYMAOKXDTOM-UHFFFAOYSA-N
MW993.04 g/mol
LogP9.27
Rot. Bonds13

About N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide

N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide (PubChem CID 155309556) has the molecular formula C55H41FN16O3 and a molecular weight of 993.04 g/mol. Its IUPAC name is N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide
PubChem CID155309556
Molecular FormulaC55H41FN16O3
Molecular Weight993.04 g/mol
Exact Mass992.35
IUPAC NameN-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide
SMILESC#Cc1cnc2cc(-c3c(-c4ccc(Oc5nccc(CCn6c(-c7ccc(NC(=O)C(=C)C)nc7)c(-c7ccc(-c8noc(C9CC9)n8)cc7)c7c(N)ncnc76)n5)c(F)c4)c4c(N)ncnc4n3C)ccc2n1
InChIInChI=1S/C55H41FN16O3/c1-5-35-25-60-39-23-33(12-15-38(39)66-35)46-43(44-48(57)62-26-64-51(44)71(46)4)32-13-16-40(37(56)22-32)74-55-59-20-18-36(67-55)19-21-72-47(34-14-17-41(61-24-34)68-53(73)28(2)3)42(45-49(58)63-27-65-52(45)72)29-6-8-30(9-7-29)50-69-54(75-70-50)31-10-11-31/h1,6-9,12-18,20,22-27,31H,2,10-11,19,21H2,3-4H3,(H2,57,62,64)(H2,58,63,65)(H,61,68,73)
InChIKeyGNLZYMAOKXDTOM-UHFFFAOYSA-N
XLogP9.27
TPSA255.16 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.04
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide?
The IUPAC name of N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide (CID 155309556) is N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide is C#Cc1cnc2cc(-c3c(-c4ccc(Oc5nccc(CCn6c(-c7ccc(NC(=O)C(=C)C)nc7)c(-c7ccc(-c8noc(C9CC9)n8)cc7)c7c(N)ncnc76)n5)c(F)c4)c4c(N)ncnc4n3C)ccc2n1.
What is the InChIKey of N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide?
The InChIKey is GNLZYMAOKXDTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41FN16O3/c1-5-35-25-60-39-23-33(12-15-38(39)66-35)46-43(44-48(57)62-26-64-51(44)71(46)4)32-13-16-40(37(56)22-32)74-55-59-20-18-36(67-55)19-21-72-47(34-14-17-41(61-24-34)68-53(73)28(2)3)42(45-49(58)63-27-65-52(45)72)29-6-8-30(9-7-29)50-69-54(75-70-50)31-10-11-31/h1,6-9,12-18,20,22-27,31H,2,10-11,19,21H2,3-4H3,(H2,57,62,64)(H2,58,63,65)(H,61,68,73).
What are the key properties of N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide?
N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide has a molecular weight of 993.04 g/mol, XLogP of 9.27, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-7-[2-[2-[4-[4-amino-6-(2-ethynylquinoxalin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).