N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide

C23H26N6OS — CID 16901137

IUPACN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc4ccccc34)c2n1
InChIInChI=1S/C23H26N6OS/c1-15(2)13-25-20-19-14-26-29(21(19)28-23(27-20)31-3)12-11-24-22(30)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,14-15H,11-13H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyBQBYVTVQTNDILU-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.20
Rot. Bonds8

About N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide

N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide (PubChem CID 16901137) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
PubChem CID16901137
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC NameN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc4ccccc34)c2n1
InChIInChI=1S/C23H26N6OS/c1-15(2)13-25-20-19-14-26-29(21(19)28-23(27-20)31-3)12-11-24-22(30)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,14-15H,11-13H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyBQBYVTVQTNDILU-UHFFFAOYSA-N
XLogP4.20
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide (CID 16901137) is N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc4ccccc34)c2n1.
What is the InChIKey of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?
The InChIKey is BQBYVTVQTNDILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-15(2)13-25-20-19-14-26-29(21(19)28-23(27-20)31-3)12-11-24-22(30)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,14-15H,11-13H2,1-3H3,(H,24,30)(H,25,27,28).
What are the key properties of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 16901137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).