4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C26H30N8O2S — CID 58709945

IUPAC4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(NCCN1CCC(O)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C26H30N8O2S/c35-19-5-8-33(9-6-19)12-7-27-26(36)34-10-3-17(4-11-34)22-14-20-24(28-15-29-25(20)32-22)31-18-1-2-21-23(13-18)37-16-30-21/h1-3,13-16,19,35H,4-12H2,(H,27,36)(H2,28,29,31,32)
InChIKeyUHNDLWPTXSQRQT-UHFFFAOYSA-N
MW518.65 g/mol
LogP3.57
Rot. Bonds6

About 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 58709945) has the molecular formula C26H30N8O2S and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID58709945
Molecular FormulaC26H30N8O2S
Molecular Weight518.65 g/mol
Exact Mass518.22
IUPAC Name4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(NCCN1CCC(O)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C26H30N8O2S/c35-19-5-8-33(9-6-19)12-7-27-26(36)34-10-3-17(4-11-34)22-14-20-24(28-15-29-25(20)32-22)31-18-1-2-21-23(13-18)37-16-30-21/h1-3,13-16,19,35H,4-12H2,(H,27,36)(H2,28,29,31,32)
InChIKeyUHNDLWPTXSQRQT-UHFFFAOYSA-N
XLogP3.57
TPSA122.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide 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]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 58709945) is 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(NCCN1CCC(O)CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is UHNDLWPTXSQRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2S/c35-19-5-8-33(9-6-19)12-7-27-26(36)34-10-3-17(4-11-34)22-14-20-24(28-15-29-25(20)32-22)31-18-1-2-21-23(13-18)37-16-30-21/h1-3,13-16,19,35H,4-12H2,(H,27,36)(H2,28,29,31,32).
What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 518.65 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 58709945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).