4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C25H28N8O2S — CID 58709777

About 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 58709777) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 58709777
• Molecular Formula: C25H28N8O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.21
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: O=C(NCCN1CCC(O)C1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C25H28N8O2S/c34-18-5-7-32(13-18)10-6-26-25(35)33-8-3-16(4-9-33)21-12-19-23(27-14-28-24(19)31-21)30-17-1-2-20-22(11-17)36-15-29-20/h1-3,11-12,14-15,18,34H,4-10,13H2,(H,26,35)(H2,27,28,30,31)
• InChIKey: LEHIHJQTLJTCNC-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 122.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 58709777) is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(NCCN1CCC(O)C1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.

What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is LEHIHJQTLJTCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c34-18-5-7-32(13-18)10-6-26-25(35)33-8-3-16(4-9-33)21-12-19-23(27-14-28-24(19)31-21)30-17-1-2-20-22(11-17)36-15-29-20/h1-3,11-12,14-15,18,34H,4-10,13H2,(H,26,35)(H2,27,28,30,31).

What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 58709777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).