4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C27H29ClN8O3 — CID 121293515

About 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 121293515) has the molecular formula C27H29ClN8O3 and a molecular weight of 549.04 g/mol. Its IUPAC name is 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 121293515
• Molecular Formula: C27H29ClN8O3
• Molecular Weight: 549.04 g/mol
• Exact Mass: 548.21
• IUPAC Name: 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: Nc1ncnc2c1c(C(=O)Nc1nc3cc(Cl)ccc3o1)cn2[C@@H]1CCN(C(=O)/C=C/CN2CCCCC2)C1
• InChI: InChI=1S/C27H29ClN8O3/c28-17-6-7-21-20(13-17)32-27(39-21)33-26(38)19-15-36(25-23(19)24(29)30-16-31-25)18-8-12-35(14-18)22(37)5-4-11-34-9-2-1-3-10-34/h4-7,13,15-16,18H,1-3,8-12,14H2,(H2,29,30,31)(H,32,33,38)/b5-4+/t18-/m1/s1
• InChIKey: WGEKMVIECKZQRS-SHCNBLLESA-N
• XLogP: 3.88
• TPSA: 135.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.04
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 121293515) is 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is Nc1ncnc2c1c(C(=O)Nc1nc3cc(Cl)ccc3o1)cn2[C@@H]1CCN(C(=O)/C=C/CN2CCCCC2)C1.

What is the InChIKey of 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is WGEKMVIECKZQRS-SHCNBLLESA-N. The full InChI is InChI=1S/C27H29ClN8O3/c28-17-6-7-21-20(13-17)32-27(39-21)33-26(38)19-15-36(25-23(19)24(29)30-16-31-25)18-8-12-35(14-18)22(37)5-4-11-34-9-2-1-3-10-34/h4-7,13,15-16,18H,1-3,8-12,14H2,(H2,29,30,31)(H,32,33,38)/b5-4+/t18-/m1/s1.

What are the key properties of 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 549.04 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 121293515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).