N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine

C22H31ClN8 — CID 57345536

IUPACN-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)C)c4C)CC3)c12
InChIInChI=1S/C22H31ClN8/c1-5-17-20-21(28-27-17)25-14-26-22(20)31-10-8-30(9-11-31)19-13-16(23)12-18(15(19)2)24-6-7-29(3)4/h12-14,24H,5-11H2,1-4H3,(H,25,26,27,28)
InChIKeyACXREQVXILYMKB-UHFFFAOYSA-N
MW443.00 g/mol
LogP3.18
Rot. Bonds7

About N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine

N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 57345536) has the molecular formula C22H31ClN8 and a molecular weight of 443.00 g/mol. Its IUPAC name is N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID57345536
Molecular FormulaC22H31ClN8
Molecular Weight443.00 g/mol
Exact Mass442.24
IUPAC NameN-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)C)c4C)CC3)c12
InChIInChI=1S/C22H31ClN8/c1-5-17-20-21(28-27-17)25-14-26-22(20)31-10-8-30(9-11-31)19-13-16(23)12-18(15(19)2)24-6-7-29(3)4/h12-14,24H,5-11H2,1-4H3,(H,25,26,27,28)
InChIKeyACXREQVXILYMKB-UHFFFAOYSA-N
XLogP3.18
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine (CID 57345536) is N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)C)c4C)CC3)c12.
What is the InChIKey of N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is ACXREQVXILYMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN8/c1-5-17-20-21(28-27-17)25-14-26-22(20)31-10-8-30(9-11-31)19-13-16(23)12-18(15(19)2)24-6-7-29(3)4/h12-14,24H,5-11H2,1-4H3,(H,25,26,27,28).
What are the key properties of N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine?
N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 443.00 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 57345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).