2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride

C32H36ClN5O6 — CID 161396428

IUPAC2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ccnn12.Cl.NCc1ccc2c(c1)CCO2
InChIInChI=1S/C23H24N4O5.C9H11NO.ClH/c1-12-13-7-8-16(15(13)6-5-14(12)22(31)32-23(2,3)4)26-20(28)18-11-17(21(29)30)25-19-9-10-24-27(18)19;10-6-7-1-2-9-8(5-7)3-4-11-9;/h5-6,9-11,16H,7-8H2,1-4H3,(H,26,28)(H,29,30);1-2,5H,3-4,6,10H2;1H/t16-;;/m0../s1
InChIKeyWTORUBSSGSAMOC-SQKCAUCHSA-N
MW622.12 g/mol
LogP4.61
Rot. Bonds5

About 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride

2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 161396428) has the molecular formula C32H36ClN5O6 and a molecular weight of 622.12 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
PubChem CID161396428
Molecular FormulaC32H36ClN5O6
Molecular Weight622.12 g/mol
Exact Mass621.24
IUPAC Name2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ccnn12.Cl.NCc1ccc2c(c1)CCO2
InChIInChI=1S/C23H24N4O5.C9H11NO.ClH/c1-12-13-7-8-16(15(13)6-5-14(12)22(31)32-23(2,3)4)26-20(28)18-11-17(21(29)30)25-19-9-10-24-27(18)19;10-6-7-1-2-9-8(5-7)3-4-11-9;/h5-6,9-11,16H,7-8H2,1-4H3,(H,26,28)(H,29,30);1-2,5H,3-4,6,10H2;1H/t16-;;/m0../s1
InChIKeyWTORUBSSGSAMOC-SQKCAUCHSA-N
XLogP4.61
TPSA158.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.12
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride (CID 161396428) is 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ccnn12.Cl.NCc1ccc2c(c1)CCO2.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is WTORUBSSGSAMOC-SQKCAUCHSA-N. The full InChI is InChI=1S/C23H24N4O5.C9H11NO.ClH/c1-12-13-7-8-16(15(13)6-5-14(12)22(31)32-23(2,3)4)26-20(28)18-11-17(21(29)30)25-19-9-10-24-27(18)19;10-6-7-1-2-9-8(5-7)3-4-11-9;/h5-6,9-11,16H,7-8H2,1-4H3,(H,26,28)(H,29,30);1-2,5H,3-4,6,10H2;1H/t16-;;/m0../s1.
What are the key properties of 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 622.12 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 161396428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).