N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide

C56H46F2N14O3 — CID 155310789

IUPACN-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide
SMILESC#Cc1ncc(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6ccc(NC(=O)C(=C)C)cc6)c(-c6ccc(-c7noc(C8CC8)n7)cc6)c6c(N)ncnc65)n4)c(F)c3)c3c(N)ncnc3n2C(C)C)c(C)c1F
InChIInChI=1S/C56H46F2N14O3/c1-7-40-46(58)30(6)38(25-62-40)48-43(45-50(60)64-27-66-53(45)72(48)29(4)5)35-16-19-41(39(57)24-35)74-56-61-22-20-37(68-56)21-23-71-47(32-14-17-36(18-15-32)67-54(73)28(2)3)42(44-49(59)63-26-65-52(44)71)31-8-10-33(11-9-31)51-69-55(75-70-51)34-12-13-34/h1,8-11,14-20,22,24-27,29,34H,2,12-13,21,23H2,3-6H3,(H,67,73)(H2,59,63,65)(H2,60,64,66)
InChIKeyQTEJAYWEAQFWLE-UHFFFAOYSA-N
MW1001.07 g/mol
LogP10.82
Rot. Bonds14

About N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide (PubChem CID 155310789) has the molecular formula C56H46F2N14O3 and a molecular weight of 1001.07 g/mol. Its IUPAC name is N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide
PubChem CID155310789
Molecular FormulaC56H46F2N14O3
Molecular Weight1001.07 g/mol
Exact Mass1000.38
IUPAC NameN-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide
SMILESC#Cc1ncc(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6ccc(NC(=O)C(=C)C)cc6)c(-c6ccc(-c7noc(C8CC8)n7)cc6)c6c(N)ncnc65)n4)c(F)c3)c3c(N)ncnc3n2C(C)C)c(C)c1F
InChIInChI=1S/C56H46F2N14O3/c1-7-40-46(58)30(6)38(25-62-40)48-43(45-50(60)64-27-66-53(45)72(48)29(4)5)35-16-19-41(39(57)24-35)74-56-61-22-20-37(68-56)21-23-71-47(32-14-17-36(18-15-32)67-54(73)28(2)3)42(44-49(59)63-26-65-52(44)71)31-8-10-33(11-9-31)51-69-55(75-70-51)34-12-13-34/h1,8-11,14-20,22,24-27,29,34H,2,12-13,21,23H2,3-6H3,(H,67,73)(H2,59,63,65)(H2,60,64,66)
InChIKeyQTEJAYWEAQFWLE-UHFFFAOYSA-N
XLogP10.82
TPSA229.38 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.07
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide (CID 155310789) is N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide is C#Cc1ncc(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6ccc(NC(=O)C(=C)C)cc6)c(-c6ccc(-c7noc(C8CC8)n7)cc6)c6c(N)ncnc65)n4)c(F)c3)c3c(N)ncnc3n2C(C)C)c(C)c1F.
What is the InChIKey of N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide?
The InChIKey is QTEJAYWEAQFWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46F2N14O3/c1-7-40-46(58)30(6)38(25-62-40)48-43(45-50(60)64-27-66-53(45)72(48)29(4)5)35-16-19-41(39(57)24-35)74-56-61-22-20-37(68-56)21-23-71-47(32-14-17-36(18-15-32)67-54(73)28(2)3)42(44-49(59)63-26-65-52(44)71)31-8-10-33(11-9-31)51-69-55(75-70-51)34-12-13-34/h1,8-11,14-20,22,24-27,29,34H,2,12-13,21,23H2,3-6H3,(H,67,73)(H2,59,63,65)(H2,60,64,66).
What are the key properties of N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide has a molecular weight of 1001.07 g/mol, XLogP of 10.82, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-propan-2-ylpyrrolo[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]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).