(2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone

C17H13ClN4OS — CID 56722275

IUPAC(2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone
SMILESNc1nc2c(c(-c3ccccc3)n1)CN(C(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C17H13ClN4OS/c18-14-7-6-13(24-14)16(23)22-8-11-12(9-22)20-17(19)21-15(11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyXAPLPTNXJSZFCN-UHFFFAOYSA-N
MW356.84 g/mol
LogP3.60
Rot. Bonds2

About (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone

(2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone (PubChem CID 56722275) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone
PubChem CID56722275
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name(2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone
SMILESNc1nc2c(c(-c3ccccc3)n1)CN(C(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C17H13ClN4OS/c18-14-7-6-13(24-14)16(23)22-8-11-12(9-22)20-17(19)21-15(11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyXAPLPTNXJSZFCN-UHFFFAOYSA-N
XLogP3.60
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone?
The IUPAC name of (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone (CID 56722275) is (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone.
What is the SMILES notation for (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone?
The canonical SMILES for (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone is Nc1nc2c(c(-c3ccccc3)n1)CN(C(=O)c1ccc(Cl)s1)C2.
What is the InChIKey of (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone?
The InChIKey is XAPLPTNXJSZFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c18-14-7-6-13(24-14)16(23)22-8-11-12(9-22)20-17(19)21-15(11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,20,21).
What are the key properties of (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone?
(2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone has a molecular weight of 356.84 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 56722275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).