N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide

C21H25N7O3S — CID 73339641

IUPACN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)C=Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C21H25N7O3S/c1-14(2)12-23-19-17-13-24-27(20(17)26-21(25-19)32-3)11-10-22-18(29)9-6-15-4-7-16(8-5-15)28(30)31/h4-9,13-14H,10-12H2,1-3H3,(H,22,29)(H,23,25,26)
InChIKeyATNLMXSYNUFROP-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.35
Rot. Bonds10

About N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide

N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 73339641) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID73339641
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC NameN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)C=Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C21H25N7O3S/c1-14(2)12-23-19-17-13-24-27(20(17)26-21(25-19)32-3)11-10-22-18(29)9-6-15-4-7-16(8-5-15)28(30)31/h4-9,13-14H,10-12H2,1-3H3,(H,22,29)(H,23,25,26)
InChIKeyATNLMXSYNUFROP-UHFFFAOYSA-N
XLogP3.35
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16904730
(Z)-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16902371
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 73339685
(Z)-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16903505
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901061
4-tert-butyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901092
4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901089
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 16903495
3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 73339644
(Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16903111
2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901121
2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901156

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 73339641) is N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)C=Cc3ccc([N+](=O)[O-])cc3)c2n1.
What is the InChIKey of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ATNLMXSYNUFROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-14(2)12-23-19-17-13-24-27(20(17)26-21(25-19)32-3)11-10-22-18(29)9-6-15-4-7-16(8-5-15)28(30)31/h4-9,13-14H,10-12H2,1-3H3,(H,22,29)(H,23,25,26).
What are the key properties of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 455.54 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 73339641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).