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

C22H32N6OS — CID 16900784

IUPACN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32N6OS/c1-3-4-23-18-17-13-25-28(19(17)27-21(26-18)30-2)6-5-24-20(29)22-10-14-7-15(11-22)9-16(8-14)12-22/h13-16H,3-12H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyJGFPAYYNFAONAI-UHFFFAOYSA-N
MW428.61 g/mol
LogP3.70
Rot. Bonds8

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

N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide (PubChem CID 16900784) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
PubChem CID16900784
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32N6OS/c1-3-4-23-18-17-13-25-28(19(17)27-21(26-18)30-2)6-5-24-20(29)22-10-14-7-15(11-22)9-16(8-14)12-22/h13-16H,3-12H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyJGFPAYYNFAONAI-UHFFFAOYSA-N
XLogP3.70
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.70
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]adamantane-1-carboxamide?
The IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide (CID 16900784) is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is JGFPAYYNFAONAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6OS/c1-3-4-23-18-17-13-25-28(19(17)27-21(26-18)30-2)6-5-24-20(29)22-10-14-7-15(11-22)9-16(8-14)12-22/h13-16H,3-12H2,1-2H3,(H,24,29)(H,23,26,27).
What are the key properties of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide?
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 428.61 g/mol, XLogP of 3.70, 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]adamantane-1-carboxamide is sourced from PubChem (CID 16900784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).