(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide

C23H30N6O2S — CID 16904968

IUPAC(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)/C=C\c1ccccc1
InChIInChI=1S/C23H30N6O2S/c1-4-31-15-13-25-21-19-16-26-29(22(19)28-23(27-21)32-17(2)3)14-12-24-20(30)11-10-18-8-6-5-7-9-18/h5-11,16-17H,4,12-15H2,1-3H3,(H,24,30)(H,25,27,28)/b11-10-
InChIKeyYIWKWEMPBDKMPC-KHPPLWFESA-N
MW454.60 g/mol
LogP3.60
Rot. Bonds12

About (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16904968) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID16904968
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESCCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)/C=C\c1ccccc1
InChIInChI=1S/C23H30N6O2S/c1-4-31-15-13-25-21-19-16-26-29(22(19)28-23(27-21)32-17(2)3)14-12-24-20(30)11-10-18-8-6-5-7-9-18/h5-11,16-17H,4,12-15H2,1-3H3,(H,24,30)(H,25,27,28)/b11-10-
InChIKeyYIWKWEMPBDKMPC-KHPPLWFESA-N
XLogP3.60
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16904826
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-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 16904984
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-nitrobenzamide
CID 16904955
(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
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16904954
2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904384
3-(2-chlorophenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 16905008
N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 16901362
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide
CID 16904770
2-ethoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904466

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide (CID 16904968) is (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide is CCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)/C=C\c1ccccc1.
What is the InChIKey of (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is YIWKWEMPBDKMPC-KHPPLWFESA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-4-31-15-13-25-21-19-16-26-29(22(19)28-23(27-21)32-17(2)3)14-12-24-20(30)11-10-18-8-6-5-7-9-18/h5-11,16-17H,4,12-15H2,1-3H3,(H,24,30)(H,25,27,28)/b11-10-.
What are the key properties of (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 454.60 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16904968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).