5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one

C26H28ClN5OS — CID 143181298

IUPAC5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one
SMILESCC(C)(CCl)C(=O)CCC1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C26H28ClN5OS/c1-26(2,13-27)23(33)10-5-16-3-6-17(7-4-16)21-12-19-24(28-14-29-25(19)32-21)31-18-8-9-20-22(11-18)34-15-30-20/h6,8-9,11-12,14-16H,3-5,7,10,13H2,1-2H3,(H2,28,29,31,32)
InChIKeySKQSVYBDNOLMFF-UHFFFAOYSA-N
MW494.06 g/mol
LogP7.11
Rot. Bonds8

About 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one

5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one (PubChem CID 143181298) has the molecular formula C26H28ClN5OS and a molecular weight of 494.06 g/mol. Its IUPAC name is 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one.

Molecular Properties

Compound Name5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one
PubChem CID143181298
Molecular FormulaC26H28ClN5OS
Molecular Weight494.06 g/mol
Exact Mass493.17
IUPAC Name5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one
SMILESCC(C)(CCl)C(=O)CCC1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C26H28ClN5OS/c1-26(2,13-27)23(33)10-5-16-3-6-17(7-4-16)21-12-19-24(28-14-29-25(19)32-21)31-18-8-9-20-22(11-18)34-15-30-20/h6,8-9,11-12,14-16H,3-5,7,10,13H2,1-2H3,(H2,28,29,31,32)
InChIKeySKQSVYBDNOLMFF-UHFFFAOYSA-N
XLogP7.11
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one?
The IUPAC name of 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one (CID 143181298) is 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one.
What is the SMILES notation for 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one?
The canonical SMILES for 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one is CC(C)(CCl)C(=O)CCC1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.
What is the InChIKey of 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one?
The InChIKey is SKQSVYBDNOLMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5OS/c1-26(2,13-27)23(33)10-5-16-3-6-17(7-4-16)21-12-19-24(28-14-29-25(19)32-21)31-18-8-9-20-22(11-18)34-15-30-20/h6,8-9,11-12,14-16H,3-5,7,10,13H2,1-2H3,(H2,28,29,31,32).
What are the key properties of 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one?
5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one has a molecular weight of 494.06 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one is sourced from PubChem (CID 143181298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).