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

C23H23N7O2S — CID 58709990

IUPAC[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)N1CCC(O)C1
InChIInChI=1S/C23H23N7O2S/c31-16-5-8-30(11-16)23(32)29-6-3-14(4-7-29)19-10-17-21(24-12-25-22(17)28-19)27-15-1-2-18-20(9-15)33-13-26-18/h1-3,9-10,12-13,16,31H,4-8,11H2,(H2,24,25,27,28)
InChIKeyUGGVNAPKVMSFCN-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.59
Rot. Bonds3

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

[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 58709990) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 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-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID58709990
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)N1CCC(O)C1
InChIInChI=1S/C23H23N7O2S/c31-16-5-8-30(11-16)23(32)29-6-3-14(4-7-29)19-10-17-21(24-12-25-22(17)28-19)27-15-1-2-18-20(9-15)33-13-26-18/h1-3,9-10,12-13,16,31H,4-8,11H2,(H2,24,25,27,28)
InChIKeyUGGVNAPKVMSFCN-UHFFFAOYSA-N
XLogP3.59
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 58709990) is [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
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-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone is O=C(N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)N1CCC(O)C1.
What is the InChIKey of [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is UGGVNAPKVMSFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c31-16-5-8-30(11-16)23(32)29-6-3-14(4-7-29)19-10-17-21(24-12-25-22(17)28-19)27-15-1-2-18-20(9-15)33-13-26-18/h1-3,9-10,12-13,16,31H,4-8,11H2,(H2,24,25,27,28).
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-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 461.55 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyridin-1-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 58709990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).