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

C22H23N7OS — CID 11568229

IUPAC1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C22H23N7OS/c1-28(2)11-20(30)29-7-5-14(6-8-29)18-10-16-21(23-12-24-22(16)27-18)26-15-3-4-17-19(9-15)31-13-25-17/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H2,23,24,26,27)
InChIKeyUGYJNAVQCCLRLQ-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.49
Rot. Bonds5

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

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 11568229) has the molecular formula C22H23N7OS and a molecular weight of 433.54 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]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
PubChem CID11568229
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C22H23N7OS/c1-28(2)11-20(30)29-7-5-14(6-8-29)18-10-16-21(23-12-24-22(16)27-18)26-15-3-4-17-19(9-15)31-13-25-17/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H2,23,24,26,27)
InChIKeyUGYJNAVQCCLRLQ-UHFFFAOYSA-N
XLogP3.49
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone with MolForge

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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]-2-(dimethylamino)ethanone?
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]-2-(dimethylamino)ethanone (CID 11568229) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone.
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]-2-(dimethylamino)ethanone?
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]-2-(dimethylamino)ethanone is CN(C)CC(=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]-2-(dimethylamino)ethanone?
The InChIKey is UGYJNAVQCCLRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-28(2)11-20(30)29-7-5-14(6-8-29)18-10-16-21(23-12-24-22(16)27-18)26-15-3-4-17-19(9-15)31-13-25-17/h3-5,9-10,12-13H,6-8,11H2,1-2H3,(H2,23,24,26,27).
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]-2-(dimethylamino)ethanone?
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 433.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 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]-2-(dimethylamino)ethanone is sourced from PubChem (CID 11568229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).