(E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride

C47H55ClI2N12O4 — CID 157265377

About (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride

(E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride (PubChem CID 157265377) has the molecular formula C47H55ClI2N12O4 and a molecular weight of 1141.30 g/mol. Its IUPAC name is (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride.

Molecular Properties

• Compound Name: (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride
• PubChem CID: 157265377
• Molecular Formula: C47H55ClI2N12O4
• Molecular Weight: 1141.30 g/mol
• Exact Mass: 1140.22
• IUPAC Name: (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride
• SMILES: CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2cc(I)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)Cl)C1CC1.CNc1cccc(-n2cc(I)c3c(NC(=O)OC(C)(C)C)ncnc32)c1
• InChI: InChI=1S/C21H23IN6O.C18H20IN5O2.C8H12ClNO/c1-26(14-8-9-14)10-4-7-18(29)27(2)15-5-3-6-16(11-15)28-12-17(22)19-20(23)24-13-25-21(19)28;1-18(2,3)26-17(25)23-15-14-13(19)9-24(16(14)22-10-21-15)12-7-5-6-11(8-12)20-4;1-10(7-4-5-7)6-2-3-8(9)11/h3-7,11-14H,8-10H2,1-2H3,(H2,23,24,25);5-10,20H,1-4H3,(H,21,22,23,25);2-3,7H,4-6H2,1H3/b7-4+;;3-2+
• InChIKey: AXXWIRYAGKSDAY-YQPGJPAFSA-N
• XLogP: 9.04
• TPSA: 181.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.30
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride?

The IUPAC name of (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride (CID 157265377) is (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride.

What is the SMILES notation for (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride?

The canonical SMILES for (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride is CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2cc(I)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)Cl)C1CC1.CNc1cccc(-n2cc(I)c3c(NC(=O)OC(C)(C)C)ncnc32)c1.

What is the InChIKey of (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride?

The InChIKey is AXXWIRYAGKSDAY-YQPGJPAFSA-N. The full InChI is InChI=1S/C21H23IN6O.C18H20IN5O2.C8H12ClNO/c1-26(14-8-9-14)10-4-7-18(29)27(2)15-5-3-6-16(11-15)28-12-17(22)19-20(23)24-13-25-21(19)28;1-18(2,3)26-17(25)23-15-14-13(19)9-24(16(14)22-10-21-15)12-7-5-6-11(8-12)20-4;1-10(7-4-5-7)6-2-3-8(9)11/h3-7,11-14H,8-10H2,1-2H3,(H2,23,24,25);5-10,20H,1-4H3,(H,21,22,23,25);2-3,7H,4-6H2,1H3/b7-4+;;3-2+.

What are the key properties of (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride?

(E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride has a molecular weight of 1141.30 g/mol, XLogP of 9.04, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[5-iodo-7-[3-(methylamino)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl chloride is sourced from PubChem (CID 157265377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).