3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride

C28H30ClN5O3S2 — CID 24897410

IUPAC3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN(C)C(C)C)cc4)c(C)c23)C1=O.Cl
InChIInChI=1S/C28H29N5O3S2.ClH/c1-16(2)32(5)12-13-36-20-10-8-19(9-11-20)24-18(4)23-26(31-33-22(34)15-17(3)28(33)35)29-25(30-27(23)38-24)21-7-6-14-37-21;/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31);1H
InChIKeyRKIUBCXVRAHBSC-UHFFFAOYSA-N
MW584.17 g/mol
LogP6.18
Rot. Bonds9

About 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride

3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride (PubChem CID 24897410) has the molecular formula C28H30ClN5O3S2 and a molecular weight of 584.17 g/mol. Its IUPAC name is 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
PubChem CID24897410
Molecular FormulaC28H30ClN5O3S2
Molecular Weight584.17 g/mol
Exact Mass583.15
IUPAC Name3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN(C)C(C)C)cc4)c(C)c23)C1=O.Cl
InChIInChI=1S/C28H29N5O3S2.ClH/c1-16(2)32(5)12-13-36-20-10-8-19(9-11-20)24-18(4)23-26(31-33-22(34)15-17(3)28(33)35)29-25(30-27(23)38-24)21-7-6-14-37-21;/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31);1H
InChIKeyRKIUBCXVRAHBSC-UHFFFAOYSA-N
XLogP6.18
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.17
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride (CID 24897410) is 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN(C)C(C)C)cc4)c(C)c23)C1=O.Cl.
What is the InChIKey of 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?
The InChIKey is RKIUBCXVRAHBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S2.ClH/c1-16(2)32(5)12-13-36-20-10-8-19(9-11-20)24-18(4)23-26(31-33-22(34)15-17(3)28(33)35)29-25(30-27(23)38-24)21-7-6-14-37-21;/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31);1H.
What are the key properties of 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?
3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride has a molecular weight of 584.17 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[5-methyl-6-[4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 24897410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).