2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C29H37N7O3S2 — CID 138583854

IUPAC2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cn(C)nc3S(=O)(=O)C(C)C)c3sccc3n2)c2c(c1C1CCN(C)CC1)CC(C)O2
InChIInChI=1S/C29H37N7O3S2/c1-16(2)41(37,38)28-23(15-36(6)34-28)30-27-26-21(9-12-40-26)31-29(33-27)32-22-13-17(3)24(19-7-10-35(5)11-8-19)20-14-18(4)39-25(20)22/h9,12-13,15-16,18-19H,7-8,10-11,14H2,1-6H3,(H2,30,31,32,33)
InChIKeyNWKGHBOCQZCKLR-UHFFFAOYSA-N
MW595.80 g/mol
LogP5.54
Rot. Bonds7

About 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 138583854) has the molecular formula C29H37N7O3S2 and a molecular weight of 595.80 g/mol. Its IUPAC name is 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID138583854
Molecular FormulaC29H37N7O3S2
Molecular Weight595.80 g/mol
Exact Mass595.24
IUPAC Name2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cn(C)nc3S(=O)(=O)C(C)C)c3sccc3n2)c2c(c1C1CCN(C)CC1)CC(C)O2
InChIInChI=1S/C29H37N7O3S2/c1-16(2)41(37,38)28-23(15-36(6)34-28)30-27-26-21(9-12-40-26)31-29(33-27)32-22-13-17(3)24(19-7-10-35(5)11-8-19)20-14-18(4)39-25(20)22/h9,12-13,15-16,18-19H,7-8,10-11,14H2,1-6H3,(H2,30,31,32,33)
InChIKeyNWKGHBOCQZCKLR-UHFFFAOYSA-N
XLogP5.54
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.80
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 138583854) is 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cn(C)nc3S(=O)(=O)C(C)C)c3sccc3n2)c2c(c1C1CCN(C)CC1)CC(C)O2.
What is the InChIKey of 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is NWKGHBOCQZCKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3S2/c1-16(2)41(37,38)28-23(15-36(6)34-28)30-27-26-21(9-12-40-26)31-29(33-27)32-22-13-17(3)24(19-7-10-35(5)11-8-19)20-14-18(4)39-25(20)22/h9,12-13,15-16,18-19H,7-8,10-11,14H2,1-6H3,(H2,30,31,32,33).
What are the key properties of 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 595.80 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138583854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).