3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide

C22H36N6OS — CID 16904312

IUPAC3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
SMILESCCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)CCC1CCCCC1
InChIInChI=1S/C22H36N6OS/c1-4-12-24-20-18-15-25-28(21(18)27-22(26-20)30-16(2)3)14-13-23-19(29)11-10-17-8-6-5-7-9-17/h15-17H,4-14H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyDGGRUEZLSKCMSG-UHFFFAOYSA-N
MW432.64 g/mol
LogP4.63
Rot. Bonds11

About 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide

3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide (PubChem CID 16904312) has the molecular formula C22H36N6OS and a molecular weight of 432.64 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
PubChem CID16904312
Molecular FormulaC22H36N6OS
Molecular Weight432.64 g/mol
Exact Mass432.27
IUPAC Name3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
SMILESCCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)CCC1CCCCC1
InChIInChI=1S/C22H36N6OS/c1-4-12-24-20-18-15-25-28(21(18)27-22(26-20)30-16(2)3)14-13-23-19(29)11-10-17-8-6-5-7-9-17/h15-17H,4-14H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyDGGRUEZLSKCMSG-UHFFFAOYSA-N
XLogP4.63
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904310
3-cyclopentyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903289
2-cyclopentyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901953
2-cyclopentyl-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903138
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905176
2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905046
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
CID 16900777
3-methyl-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16904601
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904910
2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904384
3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902844
2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904383

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide (CID 16904312) is 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide is CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)CCC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The InChIKey is DGGRUEZLSKCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6OS/c1-4-12-24-20-18-15-25-28(21(18)27-22(26-20)30-16(2)3)14-13-23-19(29)11-10-17-8-6-5-7-9-17/h15-17H,4-14H2,1-3H3,(H,23,29)(H,24,26,27).
What are the key properties of 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide has a molecular weight of 432.64 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 16904312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).