(2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide

C22H28N6OS — CID 40882960

IUPAC(2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21)c1ccccc1
InChIInChI=1S/C22H28N6OS/c1-3-17(16-9-5-4-6-10-16)21(29)23-11-14-28-20-18(15-24-28)19(25-22(26-20)30-2)27-12-7-8-13-27/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3,(H,23,29)/t17-/m0/s1
InChIKeyOBDUNTLLVLIZTJ-KRWDZBQOSA-N
MW424.57 g/mol
LogP3.46
Rot. Bonds8

About (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide

(2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide (PubChem CID 40882960) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide
PubChem CID40882960
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name(2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21)c1ccccc1
InChIInChI=1S/C22H28N6OS/c1-3-17(16-9-5-4-6-10-16)21(29)23-11-14-28-20-18(15-24-28)19(25-22(26-20)30-2)27-12-7-8-13-27/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3,(H,23,29)/t17-/m0/s1
InChIKeyOBDUNTLLVLIZTJ-KRWDZBQOSA-N
XLogP3.46
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901648
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methylsulfanylbenzamide
CID 16902818
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16901656
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]furan-2-carboxamide
CID 16901769
2-ethoxy-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901522
2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902705
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 16902791
2-chloro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16903886
2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903918
2-cyclopentyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901661

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide (CID 40882960) is (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide is CC[C@H](C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21)c1ccccc1.
What is the InChIKey of (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide?
The InChIKey is OBDUNTLLVLIZTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-3-17(16-9-5-4-6-10-16)21(29)23-11-14-28-20-18(15-24-28)19(25-22(26-20)30-2)27-12-7-8-13-27/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3,(H,23,29)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide?
(2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide has a molecular weight of 424.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenylbutanamide is sourced from PubChem (CID 40882960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).