4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide

C25H40N6OS — CID 16904017

IUPAC4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCn2ncc3c(N4CCCC4)nc(SCCC)nc32)CC1
InChIInChI=1S/C25H40N6OS/c1-3-5-8-19-9-11-20(12-10-19)24(32)26-13-16-31-23-21(18-27-31)22(30-14-6-7-15-30)28-25(29-23)33-17-4-2/h18-20H,3-17H2,1-2H3,(H,26,32)
InChIKeyLTJRVRHFYNLBAJ-UHFFFAOYSA-N
MW472.70 g/mol
LogP5.04
Rot. Bonds11

About 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide

4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 16904017) has the molecular formula C25H40N6OS and a molecular weight of 472.70 g/mol. Its IUPAC name is 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID16904017
Molecular FormulaC25H40N6OS
Molecular Weight472.70 g/mol
Exact Mass472.30
IUPAC Name4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCn2ncc3c(N4CCCC4)nc(SCCC)nc32)CC1
InChIInChI=1S/C25H40N6OS/c1-3-5-8-19-9-11-20(12-10-19)24(32)26-13-16-31-23-21(18-27-31)22(30-14-6-7-15-30)28-25(29-23)33-17-4-2/h18-20H,3-17H2,1-2H3,(H,26,32)
InChIKeyLTJRVRHFYNLBAJ-UHFFFAOYSA-N
XLogP5.04
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16904162
N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904005
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16901656
ethyl 2-oxo-2-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]acetate
CID 16904148
4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 16903731
N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16903863
4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 16901951
4-chloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904028
2-chloro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16903886
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903283
3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902844
N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-9H-xanthene-9-carboxamide
CID 16903982

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide (CID 16904017) is 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCCn2ncc3c(N4CCCC4)nc(SCCC)nc32)CC1.
What is the InChIKey of 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is LTJRVRHFYNLBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6OS/c1-3-5-8-19-9-11-20(12-10-19)24(32)26-13-16-31-23-21(18-27-31)22(30-14-6-7-15-30)28-25(29-23)33-17-4-2/h18-20H,3-17H2,1-2H3,(H,26,32).
What are the key properties of 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide?
4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 472.70 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 16904017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).