2-N-[(2R)-2,5-dimethyl-4-piperidin-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

C28H35N7O3S2 — CID 138583838

IUPAC2-N-[(2R)-2,5-dimethyl-4-piperidin-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(c1C1CCNCC1)C[C@@H](C)O2
InChIInChI=1S/C28H35N7O3S2/c1-15(2)40(36,37)27-22(14-35(5)34-27)30-26-25-20(8-11-39-25)31-28(33-26)32-21-12-16(3)23(18-6-9-29-10-7-18)19-13-17(4)38-24(19)21/h8,11-12,14-15,17-18,29H,6-7,9-10,13H2,1-5H3,(H2,30,31,32,33)/t17-/m1/s1
InChIKeyGOQMAKAGYVNKBZ-QGZVFWFLSA-N
MW581.77 g/mol
LogP5.19
Rot. Bonds7

About 2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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 138583838) has the molecular formula C28H35N7O3S2 and a molecular weight of 581.77 g/mol. Its IUPAC name is 2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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 CID138583838
Molecular FormulaC28H35N7O3S2
Molecular Weight581.77 g/mol
Exact Mass581.22
IUPAC Name2-N-[(2R)-2,5-dimethyl-4-piperidin-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(c1C1CCNCC1)C[C@@H](C)O2
InChIInChI=1S/C28H35N7O3S2/c1-15(2)40(36,37)27-22(14-35(5)34-27)30-26-25-20(8-11-39-25)31-28(33-26)32-21-12-16(3)23(18-6-9-29-10-7-18)19-13-17(4)38-24(19)21/h8,11-12,14-15,17-18,29H,6-7,9-10,13H2,1-5H3,(H2,30,31,32,33)/t17-/m1/s1
InChIKeyGOQMAKAGYVNKBZ-QGZVFWFLSA-N
XLogP5.19
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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 138583838) is 2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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(c1C1CCNCC1)C[C@@H](C)O2.
What is the InChIKey of 2-N-[(2R)-2,5-dimethyl-4-piperidin-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 GOQMAKAGYVNKBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H35N7O3S2/c1-15(2)40(36,37)27-22(14-35(5)34-27)30-26-25-20(8-11-39-25)31-28(33-26)32-21-12-16(3)23(18-6-9-29-10-7-18)19-13-17(4)38-24(19)21/h8,11-12,14-15,17-18,29H,6-7,9-10,13H2,1-5H3,(H2,30,31,32,33)/t17-/m1/s1.
What are the key properties of 2-N-[(2R)-2,5-dimethyl-4-piperidin-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-[(2R)-2,5-dimethyl-4-piperidin-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 581.77 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2R)-2,5-dimethyl-4-piperidin-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 138583838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).