N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide

C19H23N7O3S — CID 16902156

IUPACN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C19H23N7O3S/c1-4-30-19-23-16(22-12(2)3)15-11-21-25(17(15)24-19)10-9-20-18(27)13-5-7-14(8-6-13)26(28)29/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,27)(H,22,23,24)
InChIKeyXWSAGOOGIZJGHS-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.10
Rot. Bonds9

About N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide

N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide (PubChem CID 16902156) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
PubChem CID16902156
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC NameN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C19H23N7O3S/c1-4-30-19-23-16(22-12(2)3)15-11-21-25(17(15)24-19)10-9-20-18(27)13-5-7-14(8-6-13)26(28)29/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,27)(H,22,23,24)
InChIKeyXWSAGOOGIZJGHS-UHFFFAOYSA-N
XLogP3.10
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902134
2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902110
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-fluorobenzamide
CID 16902138
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16902165
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
CID 16904955
(Z)-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16902371
4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900969
ethyl N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]carbamate
CID 16902234
3,4-dimethyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903305
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide
CID 16900951
4-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16902112
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 16902641

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide (CID 16902156) is N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide is CCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide?
The InChIKey is XWSAGOOGIZJGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-4-30-19-23-16(22-12(2)3)15-11-21-25(17(15)24-19)10-9-20-18(27)13-5-7-14(8-6-13)26(28)29/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,27)(H,22,23,24).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide?
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide has a molecular weight of 429.51 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 16902156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).