[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone

C28H32N8OS — CID 89221494

IUPAC[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone
SMILESC=CCN1CC(C)N(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)C[C@H]1C
InChIInChI=1S/C28H32N8OS/c1-4-9-35-14-19(3)36(15-18(35)2)28(37)34-10-7-20(8-11-34)24-13-22-26(29-16-30-27(22)33-24)32-21-5-6-23-25(12-21)38-17-31-23/h4-7,12-13,16-19H,1,8-11,14-15H2,2-3H3,(H2,29,30,32,33)/t18-,19?/m1/s1
InChIKeyQPQFDDDZNOPIAM-MRTLOADZSA-N
MW528.69 g/mol
LogP5.10
Rot. Bonds5

About [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone (PubChem CID 89221494) has the molecular formula C28H32N8OS and a molecular weight of 528.69 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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone
PubChem CID89221494
Molecular FormulaC28H32N8OS
Molecular Weight528.69 g/mol
Exact Mass528.24
IUPAC Name[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone
SMILESC=CCN1CC(C)N(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)C[C@H]1C
InChIInChI=1S/C28H32N8OS/c1-4-9-35-14-19(3)36(15-18(35)2)28(37)34-10-7-20(8-11-34)24-13-22-26(29-16-30-27(22)33-24)32-21-5-6-23-25(12-21)38-17-31-23/h4-7,12-13,16-19H,1,8-11,14-15H2,2-3H3,(H2,29,30,32,33)/t18-,19?/m1/s1
InChIKeyQPQFDDDZNOPIAM-MRTLOADZSA-N
XLogP5.10
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone with MolForge

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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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone (CID 89221494) is [4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone is C=CCN1CC(C)N(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)C[C@H]1C.
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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone?
The InChIKey is QPQFDDDZNOPIAM-MRTLOADZSA-N. The full InChI is InChI=1S/C28H32N8OS/c1-4-9-35-14-19(3)36(15-18(35)2)28(37)34-10-7-20(8-11-34)24-13-22-26(29-16-30-27(22)33-24)32-21-5-6-23-25(12-21)38-17-31-23/h4-7,12-13,16-19H,1,8-11,14-15H2,2-3H3,(H2,29,30,32,33)/t18-,19?/m1/s1.
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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone has a molecular weight of 528.69 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 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]-[(5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methanone is sourced from PubChem (CID 89221494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).