4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol

C29H39N7O2S — CID 143181505

About 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol (PubChem CID 143181505) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol
• PubChem CID: 143181505
• Molecular Formula: C29H39N7O2S
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.29
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol
• SMILES: CC.CCCN1CCC(O)CC1.O=CN1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C19H16N6OS.C8H17NO.C2H6/c26-11-25-5-3-12(4-6-25)16-8-14-18(20-9-21-19(14)24-16)23-13-1-2-15-17(7-13)27-10-22-15;1-2-5-9-6-3-8(10)4-7-9;1-2/h1-3,7-11H,4-6H2,(H2,20,21,23,24);8,10H,2-7H2,1H3;1-2H3
• InChIKey: KFYGVBCITUNVFN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol?

The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol (CID 143181505) is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol.

What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol?

The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol is CC.CCCN1CCC(O)CC1.O=CN1CC=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]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol?

The InChIKey is KFYGVBCITUNVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS.C8H17NO.C2H6/c26-11-25-5-3-12(4-6-25)16-8-14-18(20-9-21-19(14)24-16)23-13-1-2-15-17(7-13)27-10-22-15;1-2-5-9-6-3-8(10)4-7-9;1-2/h1-3,7-11H,4-6H2,(H2,20,21,23,24);8,10H,2-7H2,1H3;1-2H3.

What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol?

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol has a molecular weight of 549.75 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 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]-3,6-dihydro-2H-pyridine-1-carbaldehyde;ethane;1-propylpiperidin-4-ol is sourced from PubChem (CID 143181505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).