2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C19H22Cl2N6OS — CID 16901121

IUPAC2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc(Cl)ccc3Cl)c2n1
InChIInChI=1S/C19H22Cl2N6OS/c1-11(2)9-23-16-14-10-24-27(17(14)26-19(25-16)29-3)7-6-22-18(28)13-8-12(20)4-5-15(13)21/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,22,28)(H,23,25,26)
InChIKeyLZJWEFTXLAQYAE-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.35
Rot. Bonds8

About 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16901121) has the molecular formula C19H22Cl2N6OS and a molecular weight of 453.40 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16901121
Molecular FormulaC19H22Cl2N6OS
Molecular Weight453.40 g/mol
Exact Mass452.10
IUPAC Name2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc(Cl)ccc3Cl)c2n1
InChIInChI=1S/C19H22Cl2N6OS/c1-11(2)9-23-16-14-10-24-27(17(14)26-19(25-16)29-3)7-6-22-18(28)13-8-12(20)4-5-15(13)21/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,22,28)(H,23,25,26)
InChIKeyLZJWEFTXLAQYAE-UHFFFAOYSA-N
XLogP4.35
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16901121) is 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cc(Cl)ccc3Cl)c2n1.
What is the InChIKey of 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is LZJWEFTXLAQYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N6OS/c1-11(2)9-23-16-14-10-24-27(17(14)26-19(25-16)29-3)7-6-22-18(28)13-8-12(20)4-5-15(13)21/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,22,28)(H,23,25,26).
What are the key properties of 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 453.40 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16901121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).