(Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide

C21H31N7O5 — CID 90199560

IUPAC(Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide
SMILESCN1CCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H27N7O.C4H4O4/c1-17(2,3)16(25)21-14-13-11-20-24(15(13)19-12-18-14)10-9-23-7-5-22(4)6-8-23;5-3(6)1-2-4(7)8/h11-12H,5-10H2,1-4H3,(H,18,19,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAERYBEYJEDFRGH-BTJKTKAUSA-N
MW461.52 g/mol
LogP0.77
Rot. Bonds6

About (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide

(Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide (PubChem CID 90199560) has the molecular formula C21H31N7O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide
PubChem CID90199560
Molecular FormulaC21H31N7O5
Molecular Weight461.52 g/mol
Exact Mass461.24
IUPAC Name(Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide
SMILESCN1CCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H27N7O.C4H4O4/c1-17(2,3)16(25)21-14-13-11-20-24(15(13)19-12-18-14)10-9-23-7-5-22(4)6-8-23;5-3(6)1-2-4(7)8/h11-12H,5-10H2,1-4H3,(H,18,19,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAERYBEYJEDFRGH-BTJKTKAUSA-N
XLogP0.77
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide?
The IUPAC name of (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide (CID 90199560) is (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide is CN1CCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide?
The InChIKey is AERYBEYJEDFRGH-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H27N7O.C4H4O4/c1-17(2,3)16(25)21-14-13-11-20-24(15(13)19-12-18-14)10-9-23-7-5-22(4)6-8-23;5-3(6)1-2-4(7)8/h11-12H,5-10H2,1-4H3,(H,18,19,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide?
(Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide has a molecular weight of 461.52 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2,2-dimethyl-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 90199560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).