1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol

C27H34N6O2S — CID 143181326

About 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol (PubChem CID 143181326) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol.

Molecular Properties

• Compound Name: 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol
• PubChem CID: 143181326
• Molecular Formula: C27H34N6O2S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.25
• IUPAC Name: 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol
• SMILES: CCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CCCC(O)CC
• InChI: InChI=1S/C21H20N6OS.C6H14O/c1-2-19(28)27-7-5-13(6-8-27)17-10-15-20(22-11-23-21(15)26-17)25-14-3-4-16-18(9-14)29-12-24-16;1-3-5-6(7)4-2/h3-5,9-12H,2,6-8H2,1H3,(H2,22,23,25,26);6-7H,3-5H2,1-2H3
• InChIKey: UVNORPILHSSOSC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol?

The IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol (CID 143181326) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol.

What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol?

The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol is CCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CCCC(O)CC.

What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol?

The InChIKey is UVNORPILHSSOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS.C6H14O/c1-2-19(28)27-7-5-13(6-8-27)17-10-15-20(22-11-23-21(15)26-17)25-14-3-4-16-18(9-14)29-12-24-16;1-3-5-6(7)4-2/h3-5,9-12H,2,6-8H2,1H3,(H2,22,23,25,26);6-7H,3-5H2,1-2H3.

What are the key properties of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol?

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol has a molecular weight of 506.68 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;hexan-3-ol is sourced from PubChem (CID 143181326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).