2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine

C22H25N5O3S — CID 71260385

IUPAC2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)S(=O)C2(CCC2)C3)ccc1-c1cnc(C)o1
InChIInChI=1S/C22H25N5O3S/c1-13-23-12-18(30-13)15-7-6-14(10-17(15)29-4)24-21-25-16-11-22(8-5-9-22)31(28)19(16)20(26-21)27(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,24,25,26)
InChIKeyYGFMEIJXRROGKC-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.84
Rot. Bonds5

About 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine

2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine (PubChem CID 71260385) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine
PubChem CID71260385
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)S(=O)C2(CCC2)C3)ccc1-c1cnc(C)o1
InChIInChI=1S/C22H25N5O3S/c1-13-23-12-18(30-13)15-7-6-14(10-17(15)29-4)24-21-25-16-11-22(8-5-9-22)31(28)19(16)20(26-21)27(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,24,25,26)
InChIKeyYGFMEIJXRROGKC-UHFFFAOYSA-N
XLogP3.84
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine?
The IUPAC name of 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine (CID 71260385) is 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine.
What is the SMILES notation for 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine?
The canonical SMILES for 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine is COc1cc(Nc2nc3c(c(N(C)C)n2)S(=O)C2(CCC2)C3)ccc1-c1cnc(C)o1.
What is the InChIKey of 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine?
The InChIKey is YGFMEIJXRROGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13-23-12-18(30-13)15-7-6-14(10-17(15)29-4)24-21-25-16-11-22(8-5-9-22)31(28)19(16)20(26-21)27(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,24,25,26).
What are the key properties of 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine?
2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine has a molecular weight of 439.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethyl-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine is sourced from PubChem (CID 71260385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).