1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one

C27H31N7O2S — CID 58709842

About 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 58709842) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one.

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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one
• PubChem CID: 58709842
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• 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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one
• SMILES: CC(C)(CN1CCC(O)C1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C27H31N7O2S/c1-27(2,14-33-8-7-19(35)13-33)26(36)34-9-5-17(6-10-34)22-12-20-24(28-15-29-25(20)32-22)31-18-3-4-21-23(11-18)37-16-30-21/h3-5,11-12,15-16,19,35H,6-10,13-14H2,1-2H3,(H2,28,29,31,32)
• InChIKey: ISMTUPQUAUWJNA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one?

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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one (CID 58709842) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one.

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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one?

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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(CN1CCC(O)C1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.

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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one?

The InChIKey is ISMTUPQUAUWJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-27(2,14-33-8-7-19(35)13-33)26(36)34-9-5-17(6-10-34)22-12-20-24(28-15-29-25(20)32-22)31-18-3-4-21-23(11-18)37-16-30-21/h3-5,11-12,15-16,19,35H,6-10,13-14H2,1-2H3,(H2,28,29,31,32).

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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one?

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 517.66 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-(3-hydroxypyrrolidin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58709842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).