3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one

C27H33N9OS2 — CID 143181506

About 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one

3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 143181506) has the molecular formula C27H33N9OS2 and a molecular weight of 563.76 g/mol. Its IUPAC name is 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 143181506
• Molecular Formula: C27H33N9OS2
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.22
• IUPAC Name: 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(CN1CC(N)NC(S)C1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C27H33N9OS2/c1-27(2,13-35-11-22(28)34-23(38)12-35)26(37)36-7-5-16(6-8-36)20-10-18-24(29-14-30-25(18)33-20)32-17-3-4-19-21(9-17)39-15-31-19/h3-5,9-10,14-15,22-23,34,38H,6-8,11-13,28H2,1-2H3,(H2,29,30,32,33)
• InChIKey: PHHUZVRPSLAKOU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 128.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one (CID 143181506) is 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(CN1CC(N)NC(S)C1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.

What is the InChIKey of 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is PHHUZVRPSLAKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9OS2/c1-27(2,13-35-11-22(28)34-23(38)12-35)26(37)36-7-5-16(6-8-36)20-10-18-24(29-14-30-25(18)33-20)32-17-3-4-19-21(9-17)39-15-31-19/h3-5,9-10,14-15,22-23,34,38H,6-8,11-13,28H2,1-2H3,(H2,29,30,32,33).

What are the key properties of 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one?

3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 563.76 g/mol, XLogP of 3.40, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-5-sulfanylpiperazin-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 143181506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).