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

C20H25N7O4S — CID 24962580

IUPAC4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1cccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)c1
InChIInChI=1S/C20H25N7O4S/c1-21-15(28)7-4-10-31-14-6-3-5-13(11-14)23-20-24-17(22-12-8-9-12)16-18(25-20)26-27-19(16)32(2,29)30/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyHCAAMAMYLFYIDP-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.98
Rot. Bonds10

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

4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide (PubChem CID 24962580) has the molecular formula C20H25N7O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide
PubChem CID24962580
Molecular FormulaC20H25N7O4S
Molecular Weight459.53 g/mol
Exact Mass459.17
IUPAC Name4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1cccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)c1
InChIInChI=1S/C20H25N7O4S/c1-21-15(28)7-4-10-31-14-6-3-5-13(11-14)23-20-24-17(22-12-8-9-12)16-18(25-20)26-27-19(16)32(2,29)30/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyHCAAMAMYLFYIDP-UHFFFAOYSA-N
XLogP1.98
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide (CID 24962580) is 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide is CNC(=O)CCCOc1cccc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)c1.
What is the InChIKey of 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide?
The InChIKey is HCAAMAMYLFYIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4S/c1-21-15(28)7-4-10-31-14-6-3-5-13(11-14)23-20-24-17(22-12-8-9-12)16-18(25-20)26-27-19(16)32(2,29)30/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27).
What are the key properties of 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide?
4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide has a molecular weight of 459.53 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]-N-methylbutanamide is sourced from PubChem (CID 24962580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).