N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide

C20H21Cl2N7O — CID 166652863

IUPACN-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
SMILESNC1(C2CC2)CCN(c2nc(NC=O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C20H21Cl2N7O/c21-13-3-1-2-12(15(13)22)16-14-17(24-10-30)25-19(26-18(14)28-27-16)29-8-6-20(23,7-9-29)11-4-5-11/h1-3,10-11H,4-9,23H2,(H2,24,25,26,27,28,30)
InChIKeyDJAGMYVWGCLPPH-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.60
Rot. Bonds5

About N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide

N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide (PubChem CID 166652863) has the molecular formula C20H21Cl2N7O and a molecular weight of 446.34 g/mol. Its IUPAC name is N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide.

Molecular Properties

Compound NameN-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
PubChem CID166652863
Molecular FormulaC20H21Cl2N7O
Molecular Weight446.34 g/mol
Exact Mass445.12
IUPAC NameN-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
SMILESNC1(C2CC2)CCN(c2nc(NC=O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C20H21Cl2N7O/c21-13-3-1-2-12(15(13)22)16-14-17(24-10-30)25-19(26-18(14)28-27-16)29-8-6-20(23,7-9-29)11-4-5-11/h1-3,10-11H,4-9,23H2,(H2,24,25,26,27,28,30)
InChIKeyDJAGMYVWGCLPPH-UHFFFAOYSA-N
XLogP3.60
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide?
The IUPAC name of N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide (CID 166652863) is N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide.
What is the SMILES notation for N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide?
The canonical SMILES for N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide is NC1(C2CC2)CCN(c2nc(NC=O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide?
The InChIKey is DJAGMYVWGCLPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N7O/c21-13-3-1-2-12(15(13)22)16-14-17(24-10-30)25-19(26-18(14)28-27-16)29-8-6-20(23,7-9-29)11-4-5-11/h1-3,10-11H,4-9,23H2,(H2,24,25,26,27,28,30).
What are the key properties of N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide?
N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide has a molecular weight of 446.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide is sourced from PubChem (CID 166652863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).