N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide

C23H32N6O2S — CID 16902370

IUPACN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)CCc3ccc(OC)cc3)c2n1
InChIInChI=1S/C23H32N6O2S/c1-5-32-23-27-21(25-14-16(2)3)19-15-26-29(22(19)28-23)13-12-24-20(30)11-8-17-6-9-18(31-4)10-7-17/h6-7,9-10,15-16H,5,8,11-14H2,1-4H3,(H,24,30)(H,25,27,28)
InChIKeyMPTSJNMVXYMYOY-UHFFFAOYSA-N
MW456.62 g/mol
LogP3.76
Rot. Bonds12

About N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide

N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 16902370) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
PubChem CID16902370
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)CCc3ccc(OC)cc3)c2n1
InChIInChI=1S/C23H32N6O2S/c1-5-32-23-27-21(25-14-16(2)3)19-15-26-29(22(19)28-23)13-12-24-20(30)11-8-17-6-9-18(31-4)10-7-17/h6-7,9-10,15-16H,5,8,11-14H2,1-4H3,(H,24,30)(H,25,27,28)
InChIKeyMPTSJNMVXYMYOY-UHFFFAOYSA-N
XLogP3.76
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902335
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 16902243
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902032
4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902268
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902626
2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901156
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 16902373
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 73339685
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 16904845
2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902470
2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904687
N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902484

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide (CID 16902370) is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide is CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)CCc3ccc(OC)cc3)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is MPTSJNMVXYMYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-5-32-23-27-21(25-14-16(2)3)19-15-26-29(22(19)28-23)13-12-24-20(30)11-8-17-6-9-18(31-4)10-7-17/h6-7,9-10,15-16H,5,8,11-14H2,1-4H3,(H,24,30)(H,25,27,28).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide?
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 456.62 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 16902370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).