N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide

C27H32N6OS — CID 16902055

IUPACN-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide
SMILESCCCNc1nc(SCC)nc2c1cnn2CCNC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N6OS/c1-3-15-29-25-23-19-30-33(26(23)32-27(31-25)35-4-2)17-16-28-24(34)18-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22H,3-4,15-18H2,1-2H3,(H,28,34)(H,29,31,32)
InChIKeyDSPXVHKAZVNKFA-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.10
Rot. Bonds12

About N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide

N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide (PubChem CID 16902055) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide
PubChem CID16902055
Molecular FormulaC27H32N6OS
Molecular Weight488.66 g/mol
Exact Mass488.24
IUPAC NameN-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide
SMILESCCCNc1nc(SCC)nc2c1cnn2CCNC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N6OS/c1-3-15-29-25-23-19-30-33(26(23)32-27(31-25)35-4-2)17-16-28-24(34)18-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22H,3-4,15-18H2,1-2H3,(H,28,34)(H,29,31,32)
InChIKeyDSPXVHKAZVNKFA-UHFFFAOYSA-N
XLogP5.10
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide (CID 16902055) is N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide is CCCNc1nc(SCC)nc2c1cnn2CCNC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide?
The InChIKey is DSPXVHKAZVNKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS/c1-3-15-29-25-23-19-30-33(26(23)32-27(31-25)35-4-2)17-16-28-24(34)18-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22H,3-4,15-18H2,1-2H3,(H,28,34)(H,29,31,32).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide?
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide has a molecular weight of 488.66 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 16902055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).