(E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane

C65H72N12O4 — CID 157431153

IUPAC(E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane
SMILESC.C.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C33H32N6O2.C30H32N6O2.2CH4/c1-37(24-15-16-24)19-7-12-30(40)38(2)25-8-6-9-26(20-25)39-21-29(31-32(34)35-22-36-33(31)39)23-13-17-28(18-14-23)41-27-10-4-3-5-11-27;1-34(22-11-12-22)16-5-8-27(37)35-17-15-23(18-35)36-19-26(28-29(31)32-20-33-30(28)36)21-9-13-25(14-10-21)38-24-6-3-2-4-7-24;;/h3-14,17-18,20-22,24H,15-16,19H2,1-2H3,(H2,34,35,36);2-10,13-14,19-20,22-23H,11-12,15-18H2,1H3,(H2,31,32,33);2*1H4/b12-7+;8-5+;;/t;23-;;/m.1../s1
InChIKeyBQNZUYNYXDMIDR-AEJFHFAKSA-N
MW1085.37 g/mol
LogP12.24
Rot. Bonds17

About (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane

(E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane (PubChem CID 157431153) has the molecular formula C65H72N12O4 and a molecular weight of 1085.37 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane.

Molecular Properties

Compound Name(E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane
PubChem CID157431153
Molecular FormulaC65H72N12O4
Molecular Weight1085.37 g/mol
Exact Mass1084.58
IUPAC Name(E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane
SMILESC.C.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C33H32N6O2.C30H32N6O2.2CH4/c1-37(24-15-16-24)19-7-12-30(40)38(2)25-8-6-9-26(20-25)39-21-29(31-32(34)35-22-36-33(31)39)23-13-17-28(18-14-23)41-27-10-4-3-5-11-27;1-34(22-11-12-22)16-5-8-27(37)35-17-15-23(18-35)36-19-26(28-29(31)32-20-33-30(28)36)21-9-13-25(14-10-21)38-24-6-3-2-4-7-24;;/h3-14,17-18,20-22,24H,15-16,19H2,1-2H3,(H2,34,35,36);2-10,13-14,19-20,22-23H,11-12,15-18H2,1H3,(H2,31,32,33);2*1H4/b12-7+;8-5+;;/t;23-;;/m.1../s1
InChIKeyBQNZUYNYXDMIDR-AEJFHFAKSA-N
XLogP12.24
TPSA179.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.37
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane?
The IUPAC name of (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane (CID 157431153) is (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane.
What is the SMILES notation for (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane?
The canonical SMILES for (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane is C.C.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.
What is the InChIKey of (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane?
The InChIKey is BQNZUYNYXDMIDR-AEJFHFAKSA-N. The full InChI is InChI=1S/C33H32N6O2.C30H32N6O2.2CH4/c1-37(24-15-16-24)19-7-12-30(40)38(2)25-8-6-9-26(20-25)39-21-29(31-32(34)35-22-36-33(31)39)23-13-17-28(18-14-23)41-27-10-4-3-5-11-27;1-34(22-11-12-22)16-5-8-27(37)35-17-15-23(18-35)36-19-26(28-29(31)32-20-33-30(28)36)21-9-13-25(14-10-21)38-24-6-3-2-4-7-24;;/h3-14,17-18,20-22,24H,15-16,19H2,1-2H3,(H2,34,35,36);2-10,13-14,19-20,22-23H,11-12,15-18H2,1H3,(H2,31,32,33);2*1H4/b12-7+;8-5+;;/t;23-;;/m.1../s1.
What are the key properties of (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane?
(E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane has a molecular weight of 1085.37 g/mol, XLogP of 12.24, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-1-[(3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;methane is sourced from PubChem (CID 157431153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).