(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one

C30H33N7O2 — CID 86719408

About (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 86719408) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 86719408
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](n2c(N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C30H33N7O2/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-29(32)26(27-28(31)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23/h2-10,13-14,19,21-22H,11-12,15-18,32H2,1H3,(H2,31,33,34)/b8-5+/t22-/m1/s1
• InChIKey: UCFZAVLCFPHIQX-QNBZTBGESA-N
• XLogP: 4.48
• TPSA: 115.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one (CID 86719408) is (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one is CN(C/C=C/C(=O)N1CC[C@@H](n2c(N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is UCFZAVLCFPHIQX-QNBZTBGESA-N. The full InChI is InChI=1S/C30H33N7O2/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-29(32)26(27-28(31)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23/h2-10,13-14,19,21-22H,11-12,15-18,32H2,1H3,(H2,31,33,34)/b8-5+/t22-/m1/s1.

What are the key properties of (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one?

(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 523.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 86719408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).