(Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C22H25N7O4S — CID 16903111

IUPAC(Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C22H25N7O4S/c1-2-34-22-25-20(27-11-13-33-14-12-27)18-15-24-28(21(18)26-22)10-9-23-19(30)8-5-16-3-6-17(7-4-16)29(31)32/h3-8,15H,2,9-14H2,1H3,(H,23,30)/b8-5-
InChIKeyUHHUTMMYYPCLBY-YVMONPNESA-N
MW483.55 g/mol
LogP2.51
Rot. Bonds9

About (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 16903111) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID16903111
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name(Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C22H25N7O4S/c1-2-34-22-25-20(27-11-13-33-14-12-27)18-15-24-28(21(18)26-22)10-9-23-19(30)8-5-16-3-6-17(7-4-16)29(31)32/h3-8,15H,2,9-14H2,1H3,(H,23,30)/b8-5-
InChIKeyUHHUTMMYYPCLBY-YVMONPNESA-N
XLogP2.51
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[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-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,3-dimethylbutanamide
CID 16902985
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 16903086
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 16903098
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 73339641
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904154
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16903095
2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
CID 16905392
2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
CID 16904219
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 16903023
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4-dimethoxybenzamide
CID 16903020

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 16903111) is (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)c2n1.
What is the InChIKey of (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UHHUTMMYYPCLBY-YVMONPNESA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-2-34-22-25-20(27-11-13-33-14-12-27)18-15-24-28(21(18)26-22)10-9-23-19(30)8-5-16-3-6-17(7-4-16)29(31)32/h3-8,15H,2,9-14H2,1H3,(H,23,30)/b8-5-.
What are the key properties of (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 483.55 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 16903111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).