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

C23H29N7O3S — CID 16904730

IUPAC(Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)/C=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N7O3S/c1-15(2)13-25-21-19-14-26-29(22(19)28-23(27-21)34-16(3)4)12-11-24-20(31)10-7-17-5-8-18(9-6-17)30(32)33/h5-10,14-16H,11-13H2,1-4H3,(H,24,31)(H,25,27,28)/b10-7-
InChIKeyPUQMKZYHPYANBV-YFHOEESVSA-N
MW483.60 g/mol
LogP4.13
Rot. Bonds11

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

(Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 16904730) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID16904730
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name(Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)/C=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N7O3S/c1-15(2)13-25-21-19-14-26-29(22(19)28-23(27-21)34-16(3)4)12-11-24-20(31)10-7-17-5-8-18(9-6-17)30(32)33/h5-10,14-16H,11-13H2,1-4H3,(H,24,31)(H,25,27,28)/b10-7-
InChIKeyPUQMKZYHPYANBV-YFHOEESVSA-N
XLogP4.13
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.13
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'}

Analyze (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide with MolForge

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Related Compounds

N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 73339641
(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
(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16904968
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904620
4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16904668
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-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16904826
N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide
CID 16904712
2-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 16903495
(Z)-N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 16903111

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (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) is (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is CC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)/C=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PUQMKZYHPYANBV-YFHOEESVSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-15(2)13-25-21-19-14-26-29(22(19)28-23(27-21)34-16(3)4)12-11-24-20(31)10-7-17-5-8-18(9-6-17)30(32)33/h5-10,14-16H,11-13H2,1-4H3,(H,24,31)(H,25,27,28)/b10-7-.
What are the key properties of (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 483.60 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 16904730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).