3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C25H28Cl2N8 — CID 44563018

IUPAC3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)[C@@H]1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)C1
InChIInChI=1S/C25H28Cl2N8/c1-33(2)18-11-12-34(16-18)13-14-35-24-19(15-28-25(31-24)29-17-7-4-3-5-8-17)23(32-35)30-22-20(26)9-6-10-21(22)27/h3-10,15,18H,11-14,16H2,1-2H3,(H,30,32)(H,28,29,31)/t18-/m1/s1
InChIKeyYXUXJARSJNHIBD-GOSISDBHSA-N
MW511.46 g/mol
LogP5.26
Rot. Bonds8

About 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 44563018) has the molecular formula C25H28Cl2N8 and a molecular weight of 511.46 g/mol. Its IUPAC name is 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID44563018
Molecular FormulaC25H28Cl2N8
Molecular Weight511.46 g/mol
Exact Mass510.18
IUPAC Name3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)[C@@H]1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)C1
InChIInChI=1S/C25H28Cl2N8/c1-33(2)18-11-12-34(16-18)13-14-35-24-19(15-28-25(31-24)29-17-7-4-3-5-8-17)23(32-35)30-22-20(26)9-6-10-21(22)27/h3-10,15,18H,11-14,16H2,1-2H3,(H,30,32)(H,28,29,31)/t18-/m1/s1
InChIKeyYXUXJARSJNHIBD-GOSISDBHSA-N
XLogP5.26
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 44563018) is 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is CN(C)[C@@H]1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)C1.
What is the InChIKey of 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is YXUXJARSJNHIBD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28Cl2N8/c1-33(2)18-11-12-34(16-18)13-14-35-24-19(15-28-25(31-24)29-17-7-4-3-5-8-17)23(32-35)30-22-20(26)9-6-10-21(22)27/h3-10,15,18H,11-14,16H2,1-2H3,(H,30,32)(H,28,29,31)/t18-/m1/s1.
What are the key properties of 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 511.46 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dichlorophenyl)-1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 44563018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).