6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride

C19H24Cl2N6 — CID 154920541

IUPAC6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)CC(N1CCCN(c3ncc4cn[nH]c4n3)CC1)C2
InChIInChI=1S/C19H22N6.2ClH/c1-2-5-15-11-17(10-14(15)4-1)24-6-3-7-25(9-8-24)19-20-12-16-13-21-23-18(16)22-19;;/h1-2,4-5,12-13,17H,3,6-11H2,(H,20,21,22,23);2*1H
InChIKeyLFBDWSNFBACOIQ-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.88
Rot. Bonds2

About 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride

6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride (PubChem CID 154920541) has the molecular formula C19H24Cl2N6 and a molecular weight of 407.35 g/mol. Its IUPAC name is 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride
PubChem CID154920541
Molecular FormulaC19H24Cl2N6
Molecular Weight407.35 g/mol
Exact Mass406.14
IUPAC Name6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)CC(N1CCCN(c3ncc4cn[nH]c4n3)CC1)C2
InChIInChI=1S/C19H22N6.2ClH/c1-2-5-15-11-17(10-14(15)4-1)24-6-3-7-25(9-8-24)19-20-12-16-13-21-23-18(16)22-19;;/h1-2,4-5,12-13,17H,3,6-11H2,(H,20,21,22,23);2*1H
InChIKeyLFBDWSNFBACOIQ-UHFFFAOYSA-N
XLogP2.88
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride?
The IUPAC name of 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride (CID 154920541) is 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride.
What is the SMILES notation for 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride?
The canonical SMILES for 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride is Cl.Cl.c1ccc2c(c1)CC(N1CCCN(c3ncc4cn[nH]c4n3)CC1)C2.
What is the InChIKey of 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride?
The InChIKey is LFBDWSNFBACOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6.2ClH/c1-2-5-15-11-17(10-14(15)4-1)24-6-3-7-25(9-8-24)19-20-12-16-13-21-23-18(16)22-19;;/h1-2,4-5,12-13,17H,3,6-11H2,(H,20,21,22,23);2*1H.
What are the key properties of 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride?
6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride has a molecular weight of 407.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine;dihydrochloride is sourced from PubChem (CID 154920541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).