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

C17H26N6OS — CID 16900777

IUPACN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1CCCC1
InChIInChI=1S/C17H26N6OS/c1-3-8-18-14-13-11-20-23(15(13)22-17(21-14)25-2)10-9-19-16(24)12-6-4-5-7-12/h11-12H,3-10H2,1-2H3,(H,19,24)(H,18,21,22)
InChIKeyNCQJCCFOFOPFOX-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.68
Rot. Bonds8

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

N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide (PubChem CID 16900777) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
PubChem CID16900777
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1CCCC1
InChIInChI=1S/C17H26N6OS/c1-3-8-18-14-13-11-20-23(15(13)22-17(21-14)25-2)10-9-19-16(24)12-6-4-5-7-12/h11-12H,3-10H2,1-2H3,(H,19,24)(H,18,21,22)
InChIKeyNCQJCCFOFOPFOX-UHFFFAOYSA-N
XLogP2.68
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide?
The IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide (CID 16900777) is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1CCCC1.
What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide?
The InChIKey is NCQJCCFOFOPFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-3-8-18-14-13-11-20-23(15(13)22-17(21-14)25-2)10-9-19-16(24)12-6-4-5-7-12/h11-12H,3-10H2,1-2H3,(H,19,24)(H,18,21,22).
What are the key properties of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide?
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide has a molecular weight of 362.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 16900777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).