N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide

C18H21N7O3S — CID 59591737

IUPACN-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc1
InChIInChI=1S/C18H21N7O3S/c1-10(26)25(2)13-8-6-12(7-9-13)20-18-21-15(19-11-4-5-11)14-16(22-18)23-24-17(14)29(3,27)28/h6-9,11H,4-5H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyMRIKXCPSVXOOHD-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.06
Rot. Bonds6

About N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide

N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide (PubChem CID 59591737) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide
PubChem CID59591737
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC NameN-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc1
InChIInChI=1S/C18H21N7O3S/c1-10(26)25(2)13-8-6-12(7-9-13)20-18-21-15(19-11-4-5-11)14-16(22-18)23-24-17(14)29(3,27)28/h6-9,11H,4-5H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyMRIKXCPSVXOOHD-UHFFFAOYSA-N
XLogP2.06
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide (CID 59591737) is N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc1.
What is the InChIKey of N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide?
The InChIKey is MRIKXCPSVXOOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-10(26)25(2)13-8-6-12(7-9-13)20-18-21-15(19-11-4-5-11)14-16(22-18)23-24-17(14)29(3,27)28/h6-9,11H,4-5H2,1-3H3,(H3,19,20,21,22,23,24).
What are the key properties of N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide?
N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 415.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 59591737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).